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

C31H33ClN4O5S — CID 98093782

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

N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (PubChem CID 98093782) has the molecular formula C31H33ClN4O5S and a molecular weight of 609.15 g/mol. Its IUPAC name is N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
• PubChem CID: 98093782
• Molecular Formula: C31H33ClN4O5S
• Molecular Weight: 609.15 g/mol
• Exact Mass: 608.19
• IUPAC Name: N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2cc(C)n(-c3ccccc3Cl)c2C)cc1OC
• InChI: InChI=1S/C31H33ClN4O5S/c1-22-18-25(23(2)36(22)28-13-9-8-12-27(28)32)20-33-34-31(37)21-35(17-16-24-10-6-5-7-11-24)42(38,39)26-14-15-29(40-3)30(19-26)41-4/h5-15,18-20H,16-17,21H2,1-4H3,(H,34,37)/b33-20+
• InChIKey: CWGNITFDWLGNQH-FMFFXOCNSA-N
• XLogP: 5.15
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.15
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (CID 98093782) is N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.

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

The canonical SMILES for N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2cc(C)n(-c3ccccc3Cl)c2C)cc1OC.

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

The InChIKey is CWGNITFDWLGNQH-FMFFXOCNSA-N. The full InChI is InChI=1S/C31H33ClN4O5S/c1-22-18-25(23(2)36(22)28-13-9-8-12-27(28)32)20-33-34-31(37)21-35(17-16-24-10-6-5-7-11-24)42(38,39)26-14-15-29(40-3)30(19-26)41-4/h5-15,18-20H,16-17,21H2,1-4H3,(H,34,37)/b33-20+.

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

N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide has a molecular weight of 609.15 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 98093782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).