4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C41H39ClN6O5S2 — CID 71204806

About 4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 71204806) has the molecular formula C41H39ClN6O5S2 and a molecular weight of 795.39 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 71204806
• Molecular Formula: C41H39ClN6O5S2
• Molecular Weight: 795.39 g/mol
• Exact Mass: 794.21
• IUPAC Name: 4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: N#CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4cc(Cl)ccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C41H39ClN6O5S2/c42-33-15-19-38(30-8-3-1-4-9-30)32(26-33)28-46-22-24-47(25-23-46)35-16-13-31(14-17-35)41(49)45-55(52,53)37-18-20-39(40(27-37)48(50)51)44-34(10-7-21-43)29-54-36-11-5-2-6-12-36/h1-6,8-9,11-20,26-27,34,44H,7,10,22-25,28-29H2,(H,45,49)/t34-/m1/s1
• InChIKey: IOASEFFDWDZVPA-UUWRZZSWSA-N
• XLogP: 8.23
• TPSA: 148.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.39
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 71204806) is 4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is N#CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4cc(Cl)ccc4-c4ccccc4)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is IOASEFFDWDZVPA-UUWRZZSWSA-N. The full InChI is InChI=1S/C41H39ClN6O5S2/c42-33-15-19-38(30-8-3-1-4-9-30)32(26-33)28-46-22-24-47(25-23-46)35-16-13-31(14-17-35)41(49)45-55(52,53)37-18-20-39(40(27-37)48(50)51)44-34(10-7-21-43)29-54-36-11-5-2-6-12-36/h1-6,8-9,11-20,26-27,34,44H,7,10,22-25,28-29H2,(H,45,49)/t34-/m1/s1.

What are the key properties of 4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 795.39 g/mol, XLogP of 8.23, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-cyano-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 71204806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).