2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide

C23H22BrClN2O3S — CID 1120653

IUPAC2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H22BrClN2O3S/c24-20-8-12-22(13-9-20)31(29,30)27(15-14-18-4-2-1-3-5-18)17-23(28)26-16-19-6-10-21(25)11-7-19/h1-13H,14-17H2,(H,26,28)
InChIKeyTVVROGLWGGJCOO-UHFFFAOYSA-N
MW521.86 g/mol
LogP4.65
Rot. Bonds9

About 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 1120653) has the molecular formula C23H22BrClN2O3S and a molecular weight of 521.86 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID1120653
Molecular FormulaC23H22BrClN2O3S
Molecular Weight521.86 g/mol
Exact Mass520.02
IUPAC Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H22BrClN2O3S/c24-20-8-12-22(13-9-20)31(29,30)27(15-14-18-4-2-1-3-5-18)17-23(28)26-16-19-6-10-21(25)11-7-19/h1-13H,14-17H2,(H,26,28)
InChIKeyTVVROGLWGGJCOO-UHFFFAOYSA-N
XLogP4.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.86
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide (CID 1120653) is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide is O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is TVVROGLWGGJCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O3S/c24-20-8-12-22(13-9-20)31(29,30)27(15-14-18-4-2-1-3-5-18)17-23(28)26-16-19-6-10-21(25)11-7-19/h1-13H,14-17H2,(H,26,28).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide?
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 521.86 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 1120653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).