ISDA: 9HXZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IS9

IUPAC Name: Sonepiprazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1

InChI: InChI=1S/C21H26N2O/c1-2-7-19(8-3-1)23-15-13-22(14-16-23)12-10-21-20-9-5-4-6-18(20)11-17-24-21/h1-9,21H,10-17H2/t21-/m0/s1

InChI Key: KTUORIQQGCOOTL-NRFANRHFSA-N

Physiochemical Descriptor:

Formula: C21 H27 N3 O3 S

Molecular weight: 401.522

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-[2-[(1~{S})-3,4-dihydro-1~{H}-isochromen-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,26)/t21-/m0/s1
InChIKey	InChI	1.06	WNUQCGWXPNGORO-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)N2CCN(CC[C@@H]3OCCc4ccccc34)CC2
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)N2CCN(CC[CH]3OCCc4ccccc34)CC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCO[C@H]2CCN3CCN(CC3)c4ccc(cc4)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCOC2CCN3CCN(CC3)c4ccc(cc4)S(=O)(=O)N

Chemical Database Mapping