2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C29H28ClFN4O3S — CID 98059013

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

2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98059013) has the molecular formula C29H28ClFN4O3S and a molecular weight of 567.09 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98059013
• Molecular Formula: C29H28ClFN4O3S
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.16
• IUPAC Name: 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(F)cc3)c2C)c2ccc(Cl)cc2C)cc1
• InChI: InChI=1S/C29H28ClFN4O3S/c1-19-5-12-27(13-6-19)39(37,38)34(28-14-7-24(30)15-20(28)2)18-29(36)33-32-17-23-16-21(3)35(22(23)4)26-10-8-25(31)9-11-26/h5-17H,18H2,1-4H3,(H,33,36)/b32-17-
• InChIKey: CMKXJOSPXAXGJY-KYHGBAKBSA-N
• XLogP: 5.85
• 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	567.09
LogP ≤ 5	5.85
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-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98059013) is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(F)cc3)c2C)c2ccc(Cl)cc2C)cc1.

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

The InChIKey is CMKXJOSPXAXGJY-KYHGBAKBSA-N. The full InChI is InChI=1S/C29H28ClFN4O3S/c1-19-5-12-27(13-6-19)39(37,38)34(28-14-7-24(30)15-20(28)2)18-29(36)33-32-17-23-16-21(3)35(22(23)4)26-10-8-25(31)9-11-26/h5-17H,18H2,1-4H3,(H,33,36)/b32-17-.

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

2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 567.09 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98059013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).