N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide

C23H21BrClFN2O3S — CID 94861239

About N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide

N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide (PubChem CID 94861239) has the molecular formula C23H21BrClFN2O3S and a molecular weight of 539.85 g/mol. Its IUPAC name is N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
• PubChem CID: 94861239
• Molecular Formula: C23H21BrClFN2O3S
• Molecular Weight: 539.85 g/mol
• Exact Mass: 538.01
• IUPAC Name: N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
• SMILES: C[C@@H](NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Br)c1
• InChI: InChI=1S/C23H21BrClFN2O3S/c1-16(17-6-4-7-19(24)13-17)27-23(29)15-28(14-18-5-2-3-8-22(18)26)32(30,31)21-11-9-20(25)10-12-21/h2-13,16H,14-15H2,1H3,(H,27,29)/t16-/m1/s1
• InChIKey: MXHPODUOIOQZAN-MRXNPFEDSA-N
• XLogP: 5.31
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.85
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide?

The IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide (CID 94861239) is N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide.

What is the SMILES notation for N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide?

The canonical SMILES for N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide is C[C@@H](NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Br)c1.

What is the InChIKey of N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide?

The InChIKey is MXHPODUOIOQZAN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21BrClFN2O3S/c1-16(17-6-4-7-19(24)13-17)27-23(29)15-28(14-18-5-2-3-8-22(18)26)32(30,31)21-11-9-20(25)10-12-21/h2-13,16H,14-15H2,1H3,(H,27,29)/t16-/m1/s1.

What are the key properties of N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide?

N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide has a molecular weight of 539.85 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide is sourced from PubChem (CID 94861239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).