ISDA: 9WON

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MB3

IUPAC Name: (2~{R})-2-[3-(4-cyanophenyl)sulfonyl-4-methyl-pyrazol-1-yl]-~{N}-(2-methyl-5-piperazin-1-yl-phenyl)butanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1ccc(S(=O)(=O)c2ccccc2)n1)Nc1cccc(N2CCNCC2)c1

InChI: InChI=1S/C21H23N5O3S/c27-20(23-17-5-4-6-18(15-17)25-13-10-22-11-14-25)16-26-12-9-21(24-26)30(28,29)19-7-2-1-3-8-19/h1-9,12,15,22H,10-11,13-14,16H2,(H,23,27)

InChI Key: QTTYOXACZUZNJT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H30 N6 O3 S

Molecular weight: 506.620

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-2-[3-(4-cyanophenyl)sulfonyl-4-methyl-pyrazol-1-yl]-~{N}-(2-methyl-5-piperazin-1-yl-phenyl)butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H30N6O3S/c1-4-24(25(33)29-23-15-21(8-5-18(23)2)31-13-11-28-12-14-31)32-17-19(3)26(30-32)36(34,35)22-9-6-20(16-27)7-10-22/h5-10,15,17,24,28H,4,11-14H2,1-3H3,(H,29,33)/t24-/m1/s1
InChIKey	InChI	1.06	SPTZLSXBWOIULJ-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H](n1cc(C)c(n1)[S](=O)(=O)c2ccc(cc2)C#N)C(=O)Nc3cc(ccc3C)N4CCNCC4
SMILES	CACTVS	3.385	CC[CH](n1cc(C)c(n1)[S](=O)(=O)c2ccc(cc2)C#N)C(=O)Nc3cc(ccc3C)N4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](C(=O)Nc1cc(ccc1C)N2CCNCC2)n3cc(c(n3)S(=O)(=O)c4ccc(cc4)C#N)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(C(=O)Nc1cc(ccc1C)N2CCNCC2)n3cc(c(n3)S(=O)(=O)c4ccc(cc4)C#N)C

Feedback Form