2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide

C25H27BrN2O4S — CID 94861131

About 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide (PubChem CID 94861131) has the molecular formula C25H27BrN2O4S and a molecular weight of 531.47 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
• PubChem CID: 94861131
• Molecular Formula: C25H27BrN2O4S
• Molecular Weight: 531.47 g/mol
• Exact Mass: 530.09
• IUPAC Name: 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
• SMILES: COc1ccccc1[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C25H27BrN2O4S/c1-19(23-10-6-7-11-24(23)32-2)27-25(29)18-28(17-16-20-8-4-3-5-9-20)33(30,31)22-14-12-21(26)13-15-22/h3-15,19H,16-18H2,1-2H3,(H,27,29)/t19-/m0/s1
• InChIKey: GMRUGVWLVQMSJA-IBGZPJMESA-N
• XLogP: 4.57
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide (CID 94861131) is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide is COc1ccccc1[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?

The InChIKey is GMRUGVWLVQMSJA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27BrN2O4S/c1-19(23-10-6-7-11-24(23)32-2)27-25(29)18-28(17-16-20-8-4-3-5-9-20)33(30,31)22-14-12-21(26)13-15-22/h3-15,19H,16-18H2,1-2H3,(H,27,29)/t19-/m0/s1.

What are the key properties of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide has a molecular weight of 531.47 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 94861131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).