2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide

C27H30ClN3O4S — CID 126122743

About 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide

2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide (PubChem CID 126122743) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
• PubChem CID: 126122743
• Molecular Formula: C27H30ClN3O4S
• Molecular Weight: 528.07 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C(/C)CC(C)(C)c2ccccc2)c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C27H30ClN3O4S/c1-20(18-27(2,3)21-9-6-5-7-10-21)29-30-26(32)19-31(23-12-8-11-22(28)17-23)36(33,34)25-15-13-24(35-4)14-16-25/h5-17H,18-19H2,1-4H3,(H,30,32)/b29-20-
• InChIKey: PIBRUWQGIBZOQB-BRPDVVIDSA-N
• XLogP: 5.40
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.07
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?

The IUPAC name of 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide (CID 126122743) is 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide.

What is the SMILES notation for 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?

The canonical SMILES for 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C(/C)CC(C)(C)c2ccccc2)c2cccc(Cl)c2)cc1.

What is the InChIKey of 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?

The InChIKey is PIBRUWQGIBZOQB-BRPDVVIDSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-20(18-27(2,3)21-9-6-5-7-10-21)29-30-26(32)19-31(23-12-8-11-22(28)17-23)36(33,34)25-15-13-24(35-4)14-16-25/h5-17H,18-19H2,1-4H3,(H,30,32)/b29-20-.

What are the key properties of 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?

2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide has a molecular weight of 528.07 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide is sourced from PubChem (CID 126122743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).