2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

C26H29BrN2O3S — CID 94864258

About 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 94864258) has the molecular formula C26H29BrN2O3S and a molecular weight of 529.50 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
• PubChem CID: 94864258
• Molecular Formula: C26H29BrN2O3S
• Molecular Weight: 529.50 g/mol
• Exact Mass: 528.11
• IUPAC Name: 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
• SMILES: Cc1cc(C)c([C@@H](C)NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1C
• InChI: InChI=1S/C26H29BrN2O3S/c1-18-14-20(3)25(15-19(18)2)21(4)28-26(30)17-29(16-22-10-12-23(27)13-11-22)33(31,32)24-8-6-5-7-9-24/h5-15,21H,16-17H2,1-4H3,(H,28,30)/t21-/m1/s1
• InChIKey: JNQZXTFOSVNGHH-OAQYLSRUSA-N
• XLogP: 5.44
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The IUPAC name of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 94864258) is 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is Cc1cc(C)c([C@@H](C)NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1C.

What is the InChIKey of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The InChIKey is JNQZXTFOSVNGHH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29BrN2O3S/c1-18-14-20(3)25(15-19(18)2)21(4)28-26(30)17-29(16-22-10-12-23(27)13-11-22)33(31,32)24-8-6-5-7-9-24/h5-15,21H,16-17H2,1-4H3,(H,28,30)/t21-/m1/s1.

What are the key properties of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 529.50 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 94864258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).