2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide

C31H34N4O5S — CID 98093625

About 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98093625) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98093625
• Molecular Formula: C31H34N4O5S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C)cc3)c2C)Cc2ccccc2)cc1OC
• InChI: InChI=1S/C31H34N4O5S/c1-22-11-13-27(14-12-22)35-23(2)17-26(24(35)3)19-32-33-31(36)21-34(20-25-9-7-6-8-10-25)41(37,38)28-15-16-29(39-4)30(18-28)40-5/h6-19H,20-21H2,1-5H3,(H,33,36)/b32-19-
• InChIKey: AQOABZDUIGFBKN-MZFJOGFUSA-N
• XLogP: 4.76
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	4.76
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 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (CID 98093625) is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C)cc3)c2C)Cc2ccccc2)cc1OC.

What is the InChIKey of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is AQOABZDUIGFBKN-MZFJOGFUSA-N. The full InChI is InChI=1S/C31H34N4O5S/c1-22-11-13-27(14-12-22)35-23(2)17-26(24(35)3)19-32-33-31(36)21-34(20-25-9-7-6-8-10-25)41(37,38)28-15-16-29(39-4)30(18-28)40-5/h6-19H,20-21H2,1-5H3,(H,33,36)/b32-19-.

What are the key properties of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 574.70 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98093625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).