N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide

C23H22BrClN2O5S — CID 94861649

About N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide

N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide (PubChem CID 94861649) has the molecular formula C23H22BrClN2O5S and a molecular weight of 553.86 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
• PubChem CID: 94861649
• Molecular Formula: C23H22BrClN2O5S
• Molecular Weight: 553.86 g/mol
• Exact Mass: 552.01
• IUPAC Name: N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
• SMILES: COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3cccc(Br)c3)cc2)cc1Cl
• InChI: InChI=1S/C23H22BrClN2O5S/c1-15(16-4-3-5-17(24)12-16)26-23(28)14-32-19-7-9-20(10-8-19)33(29,30)27-18-6-11-22(31-2)21(25)13-18/h3-13,15,27H,14H2,1-2H3,(H,26,28)/t15-/m0/s1
• InChIKey: IZTUVRHPXCMOBR-HNNXBMFYSA-N
• XLogP: 5.17
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.86
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide?

The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide (CID 94861649) is N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide.

What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide?

The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide is COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3cccc(Br)c3)cc2)cc1Cl.

What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide?

The InChIKey is IZTUVRHPXCMOBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22BrClN2O5S/c1-15(16-4-3-5-17(24)12-16)26-23(28)14-32-19-7-9-20(10-8-19)33(29,30)27-18-6-11-22(31-2)21(25)13-18/h3-13,15,27H,14H2,1-2H3,(H,26,28)/t15-/m0/s1.

What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide?

N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide has a molecular weight of 553.86 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide is sourced from PubChem (CID 94861649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).