ISDA: 9SMM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JOX

IUPAC Name: 4-[2,6-bis(fluoranyl)-4-sulfamoyl-phenyl]-~{N}-(4-fluorophenyl)-1,4-diazepane-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)N1CCCN(c2ccccc2)CC1

InChI: InChI=1S/C18H21N3O/c22-18(19-16-8-3-1-4-9-16)21-13-7-12-20(14-15-21)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,19,22)

InChI Key: WNCMDTHMDYJADH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H19 F3 N4 O3 S

Molecular weight: 428.429

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[2,6-bis(fluoranyl)-4-sulfamoyl-phenyl]-~{N}-(4-fluorophenyl)-1,4-diazepane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H19F3N4O3S/c19-12-2-4-13(5-3-12)23-18(26)25-7-1-6-24(8-9-25)17-15(20)10-14(11-16(17)21)29(22,27)28/h2-5,10-11H,1,6-9H2,(H,23,26)(H2,22,27,28)
InChIKey	InChI	1.06	AANTYBCJTZPNNZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1cc(F)c(N2CCCN(CC2)C(=O)Nc3ccc(F)cc3)c(F)c1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1cc(F)c(N2CCCN(CC2)C(=O)Nc3ccc(F)cc3)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)N2CCCN(CC2)c3c(cc(cc3F)S(=O)(=O)N)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)N2CCCN(CC2)c3c(cc(cc3F)S(=O)(=O)N)F)F