2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide

C17H19BrN2O3S — CID 2891321

IUPAC2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C17H19BrN2O3S/c1-13(14-6-4-3-5-7-14)19-17(21)12-20(24(2,22)23)16-10-8-15(18)9-11-16/h3-11,13H,12H2,1-2H3,(H,19,21)
InChIKeyJHCYDYFADBWGKT-UHFFFAOYSA-N
MW411.32 g/mol
LogP3.09
Rot. Bonds6

About 2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide

2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide (PubChem CID 2891321) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is 2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
PubChem CID2891321
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Name2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C17H19BrN2O3S/c1-13(14-6-4-3-5-7-14)19-17(21)12-20(24(2,22)23)16-10-8-15(18)9-11-16/h3-11,13H,12H2,1-2H3,(H,19,21)
InChIKeyJHCYDYFADBWGKT-UHFFFAOYSA-N
XLogP3.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide (CID 2891321) is 2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide is CC(NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide?
The InChIKey is JHCYDYFADBWGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-13(14-6-4-3-5-7-14)19-17(21)12-20(24(2,22)23)16-10-8-15(18)9-11-16/h3-11,13H,12H2,1-2H3,(H,19,21).
What are the key properties of 2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide?
2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide has a molecular weight of 411.32 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 2891321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).