ISDA: 3E8N

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VRA

IUPAC Name: N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ccccc1Nc1ccccc1)C1CC1

InChI: InChI=1S/C15H16N2O2S/c18-20(19,13-10-11-13)17-15-9-5-4-8-14(15)16-12-6-2-1-3-7-12/h1-9,13,16-17H,10-11H2

InChI Key: LHUWYAAKOKNWRE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H20 F3 I N2 O5 S

Molecular weight: 572.337

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 12

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide
OpenEye OEToolkits	1.5.0	N-[3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-6-methoxy-phenyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(Nc2c(Nc1ccc(I)cc1F)c(F)c(F)cc2OC)C3(CC(O)CO)CC3
SMILES_CANONICAL	CACTVS	3.341	COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[C@H](O)CO
SMILES	CACTVS	3.341	COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[CH](O)CO
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc(c(c(c1NS(=O)(=O)C2(CC2)C[C@@H](CO)O)Nc3ccc(cc3F)I)F)F
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(c(c(c1NS(=O)(=O)C2(CC2)CC(CO)O)Nc3ccc(cc3F)I)F)F
InChI	InChI	1.03	InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1
InChIKey	InChI	1.03	RDSACQWTXKSHJT-NSHDSACASA-N

Chemical Database Mapping