4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C44H48N4O6S2 — CID 67069674

About 4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67069674) has the molecular formula C44H48N4O6S2 and a molecular weight of 793.02 g/mol. Its IUPAC name is 4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67069674
• Molecular Formula: C44H48N4O6S2
• Molecular Weight: 793.02 g/mol
• Exact Mass: 792.30
• IUPAC Name: 4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: COC1(Cc2ccccc2-c2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CSc4ccccc4)CC(C)C)c([N+](=O)[O-])c3)cc2)CC1
• InChI: InChI=1S/C44H48N4O6S2/c1-32(2)28-36(31-55-38-15-8-5-9-16-38)45-41-23-22-39(29-42(41)48(50)51)56(52,53)46-43(49)34-18-20-37(21-19-34)47-26-24-44(54-3,25-27-47)30-35-14-10-11-17-40(35)33-12-6-4-7-13-33/h4-23,29,32,36,45H,24-28,30-31H2,1-3H3,(H,46,49)/t36-/m0/s1
• InChIKey: FBPNGFUNOCHSQN-BHVANESWSA-N
• XLogP: 9.23
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.02
LogP ≤ 5	9.23
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-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 67069674) is 4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is COC1(Cc2ccccc2-c2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CSc4ccccc4)CC(C)C)c([N+](=O)[O-])c3)cc2)CC1.

What is the InChIKey of 4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is FBPNGFUNOCHSQN-BHVANESWSA-N. The full InChI is InChI=1S/C44H48N4O6S2/c1-32(2)28-36(31-55-38-15-8-5-9-16-38)45-41-23-22-39(29-42(41)48(50)51)56(52,53)46-43(49)34-18-20-37(21-19-34)47-26-24-44(54-3,25-27-47)30-35-14-10-11-17-40(35)33-12-6-4-7-13-33/h4-23,29,32,36,45H,24-28,30-31H2,1-3H3,(H,46,49)/t36-/m0/s1.

What are the key properties of 4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 793.02 g/mol, XLogP of 9.23, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67069674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).