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

C29H29ClN4O3S — CID 126192089

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

2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126192089) has the molecular formula C29H29ClN4O3S and a molecular weight of 549.10 g/mol. Its IUPAC name is 2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 126192089
• Molecular Formula: C29H29ClN4O3S
• Molecular Weight: 549.10 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cccc(C)c3)c2C)c2ccccc2Cl)cc1
• InChI: InChI=1S/C29H29ClN4O3S/c1-20-12-14-26(15-13-20)38(36,37)33(28-11-6-5-10-27(28)30)19-29(35)32-31-18-24-17-22(3)34(23(24)4)25-9-7-8-21(2)16-25/h5-18H,19H2,1-4H3,(H,32,35)/b31-18-
• InChIKey: RADVCPCRDJYHIN-MNBJERMJSA-N
• XLogP: 5.71
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.10
LogP ≤ 5	5.71
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-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (CID 126192089) is 2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cccc(C)c3)c2C)c2ccccc2Cl)cc1.

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

The InChIKey is RADVCPCRDJYHIN-MNBJERMJSA-N. The full InChI is InChI=1S/C29H29ClN4O3S/c1-20-12-14-26(15-13-20)38(36,37)33(28-11-6-5-10-27(28)30)19-29(35)32-31-18-24-17-22(3)34(23(24)4)25-9-7-8-21(2)16-25/h5-18H,19H2,1-4H3,(H,32,35)/b31-18-.

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

2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 549.10 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126192089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).