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

C27H31BrN2O3S — CID 94864271

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

2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 94864271) has the molecular formula C27H31BrN2O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
• PubChem CID: 94864271
• Molecular Formula: C27H31BrN2O3S
• Molecular Weight: 543.53 g/mol
• Exact Mass: 542.12
• IUPAC Name: 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C27H31BrN2O3S/c1-18-6-12-25(13-7-18)34(32,33)30(16-23-8-10-24(28)11-9-23)17-27(31)29-22(5)26-15-20(3)19(2)14-21(26)4/h6-15,22H,16-17H2,1-5H3,(H,29,31)/t22-/m1/s1
• InChIKey: NUQMZWNCNUPWHM-JOCHJYFZSA-N
• XLogP: 5.75
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 94864271) is 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2ccc(Br)cc2)cc1.

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

The InChIKey is NUQMZWNCNUPWHM-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31BrN2O3S/c1-18-6-12-25(13-7-18)34(32,33)30(16-23-8-10-24(28)11-9-23)17-27(31)29-22(5)26-15-20(3)19(2)14-21(26)4/h6-15,22H,16-17H2,1-5H3,(H,29,31)/t22-/m1/s1.

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

2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 543.53 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 94864271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).