ISDA: 32QM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KEE

IUPAC Name: ~{N}-[(1~{R})-1-cyclohexylethyl]-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: C24 H30 F N O3 S2

Molecular weight: 463.628

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 10

Heavy Atoms: 31

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H30FNO3S2/c1-16(17-8-6-5-7-9-17)26(2)24(27)21-12-10-18(14-23(21)31(4,28)29)20-13-11-19(25)15-22(20)30-3/h10-17H,5-9H2,1-4H3/t16-/m1/s1
InChIKey	InChI	1.06	BUSMIACWDZJQQH-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1cc(F)ccc1c2ccc(C(=O)N(C)[C@H](C)C3CCCCC3)c(c2)[S](C)(=O)=O
SMILES	CACTVS	3.385	CSc1cc(F)ccc1c2ccc(C(=O)N(C)[CH](C)C3CCCCC3)c(c2)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C1CCCCC1)N(C)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccc(cc3SC)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C1CCCCC1)N(C)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccc(cc3SC)F