2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

C27H31ClN2O3S2 — CID 30216468

About 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30216468) has the molecular formula C27H31ClN2O3S2 and a molecular weight of 531.14 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
• PubChem CID: 30216468
• Molecular Formula: C27H31ClN2O3S2
• Molecular Weight: 531.14 g/mol
• Exact Mass: 530.15
• IUPAC Name: 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2C)c2ccc(Cl)cc2C)cc1
• InChI: InChI=1S/C27H31ClN2O3S2/c1-20-9-12-25(13-10-20)35(32,33)30(26-14-11-24(28)17-22(26)3)18-27(31)29-15-6-16-34-19-23-8-5-4-7-21(23)2/h4-5,7-14,17H,6,15-16,18-19H2,1-3H3,(H,29,31)
• InChIKey: QMTITACJZWFSOB-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.14
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?

The IUPAC name of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30216468) is 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.

What is the SMILES notation for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?

The canonical SMILES for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2C)c2ccc(Cl)cc2C)cc1.

What is the InChIKey of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?

The InChIKey is QMTITACJZWFSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3S2/c1-20-9-12-25(13-10-20)35(32,33)30(26-14-11-24(28)17-22(26)3)18-27(31)29-15-6-16-34-19-23-8-5-4-7-21(23)2/h4-5,7-14,17H,6,15-16,18-19H2,1-3H3,(H,29,31).

What are the key properties of 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?

2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 531.14 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30216468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).