N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide

C31H33N3O6S — CID 173202804

About N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide

N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide (PubChem CID 173202804) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide
• PubChem CID: 173202804
• Molecular Formula: C31H33N3O6S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.21
• IUPAC Name: N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)C2CCN(C(=O)/C=C/c3cccc([N+](=O)[O-])c3-c3ccccc3C(C)C)CC2)cc1
• InChI: InChI=1S/C31H33N3O6S/c1-21(2)26-8-4-5-9-27(26)30-23(7-6-10-28(30)34(37)38)13-16-29(35)33-19-17-24(18-20-33)31(36)32-41(39,40)25-14-11-22(3)12-15-25/h4-16,21,24H,17-20H2,1-3H3,(H,32,36)/b16-13+
• InChIKey: KZVDQZOTOGAHPQ-DTQAZKPQSA-N
• XLogP: 5.45
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide?

The IUPAC name of N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide (CID 173202804) is N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide?

The canonical SMILES for N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)C2CCN(C(=O)/C=C/c3cccc([N+](=O)[O-])c3-c3ccccc3C(C)C)CC2)cc1.

What is the InChIKey of N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide?

The InChIKey is KZVDQZOTOGAHPQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-21(2)26-8-4-5-9-27(26)30-23(7-6-10-28(30)34(37)38)13-16-29(35)33-19-17-24(18-20-33)31(36)32-41(39,40)25-14-11-22(3)12-15-25/h4-16,21,24H,17-20H2,1-3H3,(H,32,36)/b16-13+.

What are the key properties of N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide?

N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 575.69 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 173202804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).