2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide

C32H41N3O5S — CID 43896720

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide (PubChem CID 43896720) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
• PubChem CID: 43896720
• Molecular Formula: C32H41N3O5S
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.28
• IUPAC Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCC(C)C3)cc2)c2cc(C)cc(C)c2)cc1OC
• InChI: InChI=1S/C32H41N3O5S/c1-22-8-7-15-34(20-22)27-11-9-26(10-12-27)25(4)33-32(36)21-35(28-17-23(2)16-24(3)18-28)41(37,38)29-13-14-30(39-5)31(19-29)40-6/h9-14,16-19,22,25H,7-8,15,20-21H2,1-6H3,(H,33,36)
• InChIKey: YNBVKJAQJPWWGY-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide (CID 43896720) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCC(C)C3)cc2)c2cc(C)cc(C)c2)cc1OC.

What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

The InChIKey is YNBVKJAQJPWWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-22-8-7-15-34(20-22)27-11-9-26(10-12-27)25(4)33-32(36)21-35(28-17-23(2)16-24(3)18-28)41(37,38)29-13-14-30(39-5)31(19-29)40-6/h9-14,16-19,22,25H,7-8,15,20-21H2,1-6H3,(H,33,36).

What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide has a molecular weight of 579.76 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 43896720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).