2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C31H32ClN5O4S — CID 98051926

About 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98051926) has the molecular formula C31H32ClN5O4S and a molecular weight of 606.15 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98051926
• Molecular Formula: C31H32ClN5O4S
• Molecular Weight: 606.15 g/mol
• Exact Mass: 605.19
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1
• InChI: InChI=1S/C31H32ClN5O4S/c1-22-19-26(23(2)37(22)29-13-9-27(32)10-14-29)20-33-35-31(39)21-36(18-17-25-7-5-4-6-8-25)42(40,41)30-15-11-28(12-16-30)34-24(3)38/h4-16,19-20H,17-18,21H2,1-3H3,(H,34,38)(H,35,39)/b33-20+
• InChIKey: AGAUDZBCUFAPRF-FMFFXOCNSA-N
• XLogP: 5.09
• TPSA: 112.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.15
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98051926) is 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is AGAUDZBCUFAPRF-FMFFXOCNSA-N. The full InChI is InChI=1S/C31H32ClN5O4S/c1-22-19-26(23(2)37(22)29-13-9-27(32)10-14-29)20-33-35-31(39)21-36(18-17-25-7-5-4-6-8-25)42(40,41)30-15-11-28(12-16-30)34-24(3)38/h4-16,19-20H,17-18,21H2,1-3H3,(H,34,38)(H,35,39)/b33-20+.

What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 606.15 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98051926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).