2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide

C26H29ClN2O3S — CID 30305010

About 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide

2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 30305010) has the molecular formula C26H29ClN2O3S and a molecular weight of 485.05 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
• PubChem CID: 30305010
• Molecular Formula: C26H29ClN2O3S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.16
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
• SMILES: Cc1cc(Cl)ccc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H29ClN2O3S/c1-19(2)16-24(21-10-6-4-7-11-21)28-26(30)18-29(25-15-14-22(27)17-20(25)3)33(31,32)23-12-8-5-9-13-23/h4-15,17,19,24H,16,18H2,1-3H3,(H,28,30)/t24-/m1/s1
• InChIKey: CINUXZQLSXCSPF-XMMPIXPASA-N
• XLogP: 5.75
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (CID 30305010) is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is Cc1cc(Cl)ccc1N(CC(=O)N[C@H](CC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?

The InChIKey is CINUXZQLSXCSPF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29ClN2O3S/c1-19(2)16-24(21-10-6-4-7-11-21)28-26(30)18-29(25-15-14-22(27)17-20(25)3)33(31,32)23-12-8-5-9-13-23/h4-15,17,19,24H,16,18H2,1-3H3,(H,28,30)/t24-/m1/s1.

What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?

2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 485.05 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 30305010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).