ISDA: 9YSI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZ4

IUPAC Name: N-(4-{2-[2,4-bis(trifluoromethyl)phenyl]-N-phenylacetamido}but-2-yn-1-yl)-2-(ethanesulfonamido)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCC#CCN(C(=O)Cc1ccccc1)c1ccccc1)c1ccccc1

InChI: InChI=1S/C25H22N2O2/c28-24(20-21-12-4-1-5-13-21)27(23-16-8-3-9-17-23)19-11-10-18-26-25(29)22-14-6-2-7-15-22/h1-9,12-17H,18-20H2,(H,26,29)

InChI Key: CNGWQSNQNZDUGX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C29 H25 F6 N3 O4 S

Molecular weight: 625.582

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(4-{2-[2,4-bis(trifluoromethyl)phenyl]-N-phenylacetamido}but-2-yn-1-yl)-2-(ethanesulfonamido)benzamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethanoyl-phenyl-amino]but-2-ynyl]-2-(ethylsulfonylamino)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(Nc1ccccc1C(=O)NCC#CCN(c1ccccc1)C(=O)Cc1ccc(cc1C(F)(F)F)C(F)(F)F)CC
InChI	InChI	1.06	InChI=1S/C29H25F6N3O4S/c1-2-43(41,42)37-25-13-7-6-12-23(25)27(40)36-16-8-9-17-38(22-10-4-3-5-11-22)26(39)18-20-14-15-21(28(30,31)32)19-24(20)29(33,34)35/h3-7,10-15,19,37H,2,16-18H2,1H3,(H,36,40)
InChIKey	InChI	1.06	QLFGTRIUSDZPPK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)Nc1ccccc1C(=O)NCC#CCN(C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3ccccc3
SMILES	CACTVS	3.385	CC[S](=O)(=O)Nc1ccccc1C(=O)NCC#CCN(C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCS(=O)(=O)Nc1ccccc1C(=O)NCC#CCN(c2ccccc2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CCS(=O)(=O)Nc1ccccc1C(=O)NCC#CCN(c2ccccc2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F