ISDA: 32QO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KEG

IUPAC Name: ~{N}-[[(1~{S},2~{R})-2-azanylcyclohexyl]methyl]-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-~{N}-methyl-2-methylsulfonyl-benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCC1CCCCC1)c1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C20H23NO/c22-20(21-15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,21,22)

InChI Key: LNTXJOJHPGLZAW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H29 F N2 O3 S2

Molecular weight: 464.616

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[[(1~{S},2~{R})-2-azanylcyclohexyl]methyl]-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-~{N}-methyl-2-methylsulfonyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H29FN2O3S2/c1-26(14-16-6-4-5-7-20(16)25)23(27)19-10-8-15(12-22(19)31(3,28)29)18-11-9-17(24)13-21(18)30-2/h8-13,16,20H,4-7,14,25H2,1-3H3/t16-,20+/m0/s1
InChIKey	InChI	1.06	JBBMVYVGNZQUSO-OXJNMPFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1cc(F)ccc1c2ccc(C(=O)N(C)C[C@@H]3CCCC[C@H]3N)c(c2)[S](C)(=O)=O
SMILES	CACTVS	3.385	CSc1cc(F)ccc1c2ccc(C(=O)N(C)C[CH]3CCCC[CH]3N)c(c2)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C[C@@H]1CCCC[C@H]1N)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccc(cc3SC)F
SMILES	OpenEye OEToolkits	2.0.7	CN(CC1CCCCC1N)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccc(cc3SC)F