2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C31H34N4O3S — CID 98058977

About 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98058977) has the molecular formula C31H34N4O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98058977
• Molecular Formula: C31H34N4O3S
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.24
• IUPAC Name: 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(C)cc(-n2c(C)cc(/C=N\NC(=O)CN(c3ccc(C)cc3C)S(=O)(=O)c3ccccc3)c2C)c1
• InChI: InChI=1S/C31H34N4O3S/c1-21-12-13-30(24(4)15-21)34(39(37,38)29-10-8-7-9-11-29)20-31(36)33-32-19-27-18-25(5)35(26(27)6)28-16-22(2)14-23(3)17-28/h7-19H,20H2,1-6H3,(H,33,36)/b32-19-
• InChIKey: DQRVDOSXMVNHAM-MZFJOGFUSA-N
• XLogP: 5.67
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98058977) is 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(C)cc(-n2c(C)cc(/C=N\NC(=O)CN(c3ccc(C)cc3C)S(=O)(=O)c3ccccc3)c2C)c1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is DQRVDOSXMVNHAM-MZFJOGFUSA-N. The full InChI is InChI=1S/C31H34N4O3S/c1-21-12-13-30(24(4)15-21)34(39(37,38)29-10-8-7-9-11-29)20-31(36)33-32-19-27-18-25(5)35(26(27)6)28-16-22(2)14-23(3)17-28/h7-19H,20H2,1-6H3,(H,33,36)/b32-19-.

What are the key properties of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 542.71 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98058977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).