ISDA: 9X40

A1MCH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MCH

IUPAC Name: 1-(4-fluorophenyl)-4-[[(3~{R},4~{R})-4-(3-fluorophenyl)-1-(2-methoxy-4-nitro-phenyl)sulfonyl-pyrrolidin-3-yl]methyl]piperazine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)N1C[C@@H](CN2CCN(c3ccccc3)CC2)[C@H](c2ccccc2)C1

InChI: InChI=1S/C27H31N3O2S/c31-33(32,26-14-8-3-9-15-26)30-21-24(27(22-30)23-10-4-1-5-11-23)20-28-16-18-29(19-17-28)25-12-6-2-7-13-25/h1-15,24,27H,16-22H2/t24-,27+/m1/s1

InChI Key: UUJRCYZTLISVTG-SQHAQQRYSA-N

Physiochemical Descriptor:

Formula: C28 H30 F2 N4 O5 S

Molecular weight: 572.623

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 9

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(4-fluorophenyl)-4-[[(3~{R},4~{R})-4-(3-fluorophenyl)-1-(2-methoxy-4-nitro-phenyl)sulfonyl-pyrrolidin-3-yl]methyl]piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H30F2N4O5S/c1-39-27-16-25(34(35)36)9-10-28(27)40(37,38)33-18-21(26(19-33)20-3-2-4-23(30)15-20)17-31-11-13-32(14-12-31)24-7-5-22(29)6-8-24/h2-10,15-16,21,26H,11-14,17-19H2,1H3/t21-,26+/m1/s1
InChIKey	InChI	1.06	YSSZKXGYBVLEJP-RLWLMLJZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1[S](=O)(=O)N2C[C@@H](CN3CCN(CC3)c4ccc(F)cc4)[C@@H](C2)c5cccc(F)c5)[N+]([O-])=O
SMILES	CACTVS	3.385	COc1cc(ccc1[S](=O)(=O)N2C[CH](CN3CCN(CC3)c4ccc(F)cc4)[CH](C2)c5cccc(F)c5)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(ccc1S(=O)(=O)N2C[C@H]([C@@H](C2)c3cccc(c3)F)CN4CCN(CC4)c5ccc(cc5)F)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(ccc1S(=O)(=O)N2CC(C(C2)c3cccc(c3)F)CN4CCN(CC4)c5ccc(cc5)F)[N+](=O)[O-]

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