[2-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylamino]-4-piperidin-1-ylsulfonyl-phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylamino]-4-piperidin-1-ylsulfonyl-phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)amino]-4-(1-piperidylsulfonyl)phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-4-(1-piperidinylsulfonyl)phenyl] ester IUPAC Name: [2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-4-piperidin-1-ylsulfonylphenyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-[(3-nitro-4-pyrrolidino-benzoyl)amino]-4-piperidinosulfonyl-phenyl] ester Formula: C33H36N6O9S MolecularWeight: 692.73874

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])NC(=O)C5=CC(=C(C=C5)N6CCCC6)[N+](=O)[O-]

Isomeric SMILES

C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])NC(=O)C5=CC(=C(C=C5)N6CCCC6)[N+](=O)[O-]

InChI

InChI=1S/C33H36N6O9S/c40-32(23-8-11-27(29(20-23)38(42)43)35-14-4-5-15-35)34-26-22-25(49(46,47)37-18-2-1-3-19-37)10-13-31(26)48-33(41)24-9-12-28(30(21-24)39(44)45)36-16-6-7-17-36/h8-13,20-22H,1-7,14-19H2,(H,34,40)