ISDA: 32QL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KED

IUPAC Name: ~{N}-(cyclohexylmethyl)-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 H28 F N O3 S2

Molecular weight: 449.602

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 9

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(cyclohexylmethyl)-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-~{N}-methyl-2-methylsulfonyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H28FNO3S2/c1-25(15-16-7-5-4-6-8-16)23(26)20-11-9-17(13-22(20)30(3,27)28)19-12-10-18(24)14-21(19)29-2/h9-14,16H,4-8,15H2,1-3H3
InChIKey	InChI	1.06	MEFAYSLODGHXPL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1cc(F)ccc1c2ccc(C(=O)N(C)CC3CCCCC3)c(c2)[S](C)(=O)=O
SMILES	CACTVS	3.385	CSc1cc(F)ccc1c2ccc(C(=O)N(C)CC3CCCCC3)c(c2)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CC1CCCCC1)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccc(cc3SC)F
SMILES	OpenEye OEToolkits	2.0.7	CN(CC1CCCCC1)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccc(cc3SC)F