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

C31H34N4O5S — CID 126122712

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

2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126122712) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 126122712
• Molecular Formula: C31H34N4O5S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(C)ccc3C)c2C)c2ccccc2)cc1OC
• InChI: InChI=1S/C31H34N4O5S/c1-21-12-13-22(2)28(16-21)35-23(3)17-25(24(35)4)19-32-33-31(36)20-34(26-10-8-7-9-11-26)41(37,38)27-14-15-29(39-5)30(18-27)40-6/h7-19H,20H2,1-6H3,(H,33,36)/b32-19-
• InChIKey: UXVVVANFRNSTQE-MZFJOGFUSA-N
• XLogP: 5.07
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	5.07
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-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126122712) is 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(C)ccc3C)c2C)c2ccccc2)cc1OC.

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

The InChIKey is UXVVVANFRNSTQE-MZFJOGFUSA-N. The full InChI is InChI=1S/C31H34N4O5S/c1-21-12-13-22(2)28(16-21)35-23(3)17-25(24(35)4)19-32-33-31(36)20-34(26-10-8-7-9-11-26)41(37,38)27-14-15-29(39-5)30(18-27)40-6/h7-19H,20H2,1-6H3,(H,33,36)/b32-19-.

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

2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 574.70 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126122712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).