4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

C31H36N4O7S — CID 45489165

About 4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 45489165) has the molecular formula C31H36N4O7S and a molecular weight of 608.72 g/mol. Its IUPAC name is 4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
• PubChem CID: 45489165
• Molecular Formula: C31H36N4O7S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.23
• IUPAC Name: 4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCC(C3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)CC2)cc1
• InChI: InChI=1S/C31H36N4O7S/c1-22-7-9-26(10-8-22)43(40,41)32-27(21-23-5-3-2-4-6-23)30(36)33-17-13-24(14-18-33)25-15-19-34(20-16-25)31(37)28-11-12-29(42-28)35(38)39/h2-12,24-25,27,32H,13-21H2,1H3
• InChIKey: WZHCIDXVUPKZMT-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 143.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (CID 45489165) is 4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCC(C3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)CC2)cc1.

What is the InChIKey of 4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?

The InChIKey is WZHCIDXVUPKZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O7S/c1-22-7-9-26(10-8-22)43(40,41)32-27(21-23-5-3-2-4-6-23)30(36)33-17-13-24(14-18-33)25-15-19-34(20-16-25)31(37)28-11-12-29(42-28)35(38)39/h2-12,24-25,27,32H,13-21H2,1H3.

What are the key properties of 4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?

4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 608.72 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[1-[4-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 45489165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).