ISDA: 2O2N

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LIW

IUPAC Name: 4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)cc1)c1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1

InChI: InChI=1S/C38H38N4O3S2/c43-38(40-47(44,45)36-21-17-33(18-22-36)39-23-28-46-35-12-5-2-6-13-35)31-15-19-34(20-16-31)42-26-24-41(25-27-42)29-32-11-7-8-14-37(32)30-9-3-1-4-10-30/h1-22,39H,23-29H2,(H,40,43)

InChI Key: SHIRMYLFELIVNJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C40 H41 N5 O5 S2

Molecular weight: 735.914

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 15

Heavy Atoms: 52

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]benzamide
OpenEye OEToolkits	1.5.0	N-[4-[(2-methyl-1-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccccc3)cccc4)CC5)cc6
SMILES_CANONICAL	CACTVS	3.341	CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6
SMILES	CACTVS	3.341	CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6
InChI	InChI	1.03	InChI=1S/C40H41N5O5S2/c1-40(2,29-51-34-14-7-4-8-15-34)41-37-22-21-35(27-38(37)45(47)48)52(49,50)42-39(46)31-17-19-33(20-18-31)44-25-23-43(24-26-44)28-32-13-9-10-16-36(32)30-11-5-3-6-12-30/h3-22,27,41H,23-26,28-29H2,1-2H3,(H,42,46)
InChIKey	InChI	1.03	QASBRWUYQCIPKZ-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	15991564
ZINC	ZINC000049942338
SureChEMBL	SCHEMBL1540842

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