2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

C29H34ClN3O4S — CID 43894747

About 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (PubChem CID 43894747) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
• PubChem CID: 43894747
• Molecular Formula: C29H34ClN3O4S
• Molecular Weight: 556.13 g/mol
• Exact Mass: 555.20
• IUPAC Name: 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(N2CCCC(C)C2)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H34ClN3O4S/c1-21-6-13-26(14-7-21)38(35,36)33(27-17-24(30)10-15-28(27)37-3)20-29(34)31-18-23-8-11-25(12-9-23)32-16-4-5-22(2)19-32/h6-15,17,22H,4-5,16,18-20H2,1-3H3,(H,31,34)
• InChIKey: RYZBJJMYBGQEGE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.13
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (CID 43894747) is 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?

The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(N2CCCC(C)C2)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?

The InChIKey is RYZBJJMYBGQEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-21-6-13-26(14-7-21)38(35,36)33(27-17-24(30)10-15-28(27)37-3)20-29(34)31-18-23-8-11-25(12-9-23)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-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?

2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 556.13 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 43894747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).