4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C46H52ClN7O7S2 — CID 74434444

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 74434444) has the molecular formula C46H52ClN7O7S2 and a molecular weight of 914.55 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 74434444
• Molecular Formula: C46H52ClN7O7S2
• Molecular Weight: 914.55 g/mol
• Exact Mass: 913.31
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CN(CCCCC(=O)NO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C46H52ClN7O7S2/c1-51(25-8-7-13-45(55)49-57)26-24-38(33-62-40-10-3-2-4-11-40)48-43-23-22-41(31-44(43)54(58)59)63(60,61)50-46(56)35-16-20-39(21-17-35)53-29-27-52(28-30-53)32-36-9-5-6-12-42(36)34-14-18-37(47)19-15-34/h2-6,9-12,14-23,31,38,48,57H,7-8,13,24-30,32-33H2,1H3,(H,49,55)(H,50,56)
• InChIKey: QCNURMXDYMDEIC-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 177.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.55
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 74434444) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CN(CCCCC(=O)NO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is QCNURMXDYMDEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52ClN7O7S2/c1-51(25-8-7-13-45(55)49-57)26-24-38(33-62-40-10-3-2-4-11-40)48-43-23-22-41(31-44(43)54(58)59)63(60,61)50-46(56)35-16-20-39(21-17-35)53-29-27-52(28-30-53)32-36-9-5-6-12-42(36)34-14-18-37(47)19-15-34/h2-6,9-12,14-23,31,38,48,57H,7-8,13,24-30,32-33H2,1H3,(H,49,55)(H,50,56).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 914.55 g/mol, XLogP of 7.93, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 74434444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).