2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

C29H34ClN3O3S — CID 43894977

About 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (PubChem CID 43894977) has the molecular formula C29H34ClN3O3S and a molecular weight of 540.13 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
• PubChem CID: 43894977
• Molecular Formula: C29H34ClN3O3S
• Molecular Weight: 540.13 g/mol
• Exact Mass: 539.20
• IUPAC Name: 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)c2ccc(C)c(Cl)c2)cc1
• InChI: InChI=1S/C29H34ClN3O3S/c1-21-6-14-27(15-7-21)37(35,36)33(26-11-8-23(3)28(30)17-26)20-29(34)31-18-24-9-12-25(13-10-24)32-16-4-5-22(2)19-32/h6-15,17,22H,4-5,16,18-20H2,1-3H3,(H,31,34)
• InChIKey: SXOIGIBELRESRC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.13
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?

The IUPAC name of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (CID 43894977) is 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?

The canonical SMILES for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)c2ccc(C)c(Cl)c2)cc1.

What is the InChIKey of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?

The InChIKey is SXOIGIBELRESRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3S/c1-21-6-14-27(15-7-21)37(35,36)33(26-11-8-23(3)28(30)17-26)20-29(34)31-18-24-9-12-25(13-10-24)32-16-4-5-22(2)19-32/h6-15,17,22H,4-5,16,18-20H2,1-3H3,(H,31,34).

What are the key properties of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?

2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 540.13 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 43894977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).