N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

C26H28BrClN2O3S — CID 94861461

About N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (PubChem CID 94861461) has the molecular formula C26H28BrClN2O3S and a molecular weight of 563.95 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• PubChem CID: 94861461
• Molecular Formula: C26H28BrClN2O3S
• Molecular Weight: 563.95 g/mol
• Exact Mass: 562.07
• IUPAC Name: N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cccc(Br)c2)Cc2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C26H28BrClN2O3S/c1-17-12-18(2)26(19(3)13-17)34(32,33)30(15-21-8-10-24(28)11-9-21)16-25(31)29-20(4)22-6-5-7-23(27)14-22/h5-14,20H,15-16H2,1-4H3,(H,29,31)/t20-/m0/s1
• InChIKey: KEMGECRDQHVAQX-FQEVSTJZSA-N
• XLogP: 6.10
• 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	563.95
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (CID 94861461) is N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cccc(Br)c2)Cc2ccc(Cl)cc2)c(C)c1.

What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The InChIKey is KEMGECRDQHVAQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28BrClN2O3S/c1-17-12-18(2)26(19(3)13-17)34(32,33)30(15-21-8-10-24(28)11-9-21)16-25(31)29-20(4)22-6-5-7-23(27)14-22/h5-14,20H,15-16H2,1-4H3,(H,29,31)/t20-/m0/s1.

What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide has a molecular weight of 563.95 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 94861461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).