2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide

C17H19BrN2O3S — CID 1348545

IUPAC2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1
InChIInChI=1S/C17H19BrN2O3S/c1-13-7-9-14(10-8-13)11-19-17(21)12-20(24(2,22)23)16-6-4-3-5-15(16)18/h3-10H,11-12H2,1-2H3,(H,19,21)
InChIKeyQFLROBQSGMYTSY-UHFFFAOYSA-N
MW411.32 g/mol
LogP2.84
Rot. Bonds6

About 2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide

2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 1348545) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is 2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID1348545
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Name2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1
InChIInChI=1S/C17H19BrN2O3S/c1-13-7-9-14(10-8-13)11-19-17(21)12-20(24(2,22)23)16-6-4-3-5-15(16)18/h3-10H,11-12H2,1-2H3,(H,19,21)
InChIKeyQFLROBQSGMYTSY-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide (CID 1348545) is 2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is QFLROBQSGMYTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-13-7-9-14(10-8-13)11-19-17(21)12-20(24(2,22)23)16-6-4-3-5-15(16)18/h3-10H,11-12H2,1-2H3,(H,19,21).
What are the key properties of 2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide?
2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 411.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 1348545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).