2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide

C29H29ClN4O4S — CID 98091681

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98091681) has the molecular formula C29H29ClN4O4S and a molecular weight of 565.10 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98091681
• Molecular Formula: C29H29ClN4O4S
• Molecular Weight: 565.10 g/mol
• Exact Mass: 564.16
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3cccc(C)c3)c2C)S(=O)(=O)c2ccccc2)cc1Cl
• InChI: InChI=1S/C29H29ClN4O4S/c1-20-9-8-10-25(15-20)34-21(2)16-23(22(34)3)18-31-32-29(35)19-33(24-13-14-28(38-4)27(30)17-24)39(36,37)26-11-6-5-7-12-26/h5-18H,19H2,1-4H3,(H,32,35)/b31-18-
• InChIKey: XUXLHHVKJZIUFW-MNBJERMJSA-N
• XLogP: 5.41
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.10
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
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-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (CID 98091681) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3cccc(C)c3)c2C)S(=O)(=O)c2ccccc2)cc1Cl.

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

The InChIKey is XUXLHHVKJZIUFW-MNBJERMJSA-N. The full InChI is InChI=1S/C29H29ClN4O4S/c1-20-9-8-10-25(15-20)34-21(2)16-23(22(34)3)18-31-32-29(35)19-33(24-13-14-28(38-4)27(30)17-24)39(36,37)26-11-6-5-7-12-26/h5-18H,19H2,1-4H3,(H,32,35)/b31-18-.

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

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 565.10 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98091681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).