4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C42H49N5O6S2 — CID 143778081

About 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 143778081) has the molecular formula C42H49N5O6S2 and a molecular weight of 784.02 g/mol. Its IUPAC name is 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 143778081
• Molecular Formula: C42H49N5O6S2
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.31
• IUPAC Name: 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC(=O)N(Cc1ccccc1)C1CCC/C(=C/c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
• InChI: InChI=1S/C42H49N5O6S2/c1-31(48)46(29-34-11-6-4-7-12-34)37-14-10-13-32(19-22-37)27-33-17-20-35(21-18-33)42(49)44-55(52,53)39-23-24-40(41(28-39)47(50)51)43-36(25-26-45(2)3)30-54-38-15-8-5-9-16-38/h4-9,11-12,15-18,20-21,23-24,27-28,36-37,43H,10,13-14,19,22,25-26,29-30H2,1-3H3,(H,44,49)/b32-27-/t36-,37?/m1/s1
• InChIKey: HLSHMWPHHQVINP-MZRVESGWSA-N
• XLogP: 8.00
• TPSA: 141.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 143778081) is 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CC(=O)N(Cc1ccccc1)C1CCC/C(=C/c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1.

What is the InChIKey of 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is HLSHMWPHHQVINP-MZRVESGWSA-N. The full InChI is InChI=1S/C42H49N5O6S2/c1-31(48)46(29-34-11-6-4-7-12-34)37-14-10-13-32(19-22-37)27-33-17-20-35(21-18-33)42(49)44-55(52,53)39-23-24-40(41(28-39)47(50)51)43-36(25-26-45(2)3)30-54-38-15-8-5-9-16-38/h4-9,11-12,15-18,20-21,23-24,27-28,36-37,43H,10,13-14,19,22,25-26,29-30H2,1-3H3,(H,44,49)/b32-27-/t36-,37?/m1/s1.

What are the key properties of 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 784.02 g/mol, XLogP of 8.00, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[4-[acetyl(benzyl)amino]cycloheptylidene]methyl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 143778081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).