3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide

C17H18BrNO3S — CID 3457956

IUPAC3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO3S/c1-12-4-3-5-13(2)17(12)19-16(20)10-11-23(21,22)15-8-6-14(18)7-9-15/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyFVTGKJSVPILPIB-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.87
Rot. Bonds5

About 3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide

3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide (PubChem CID 3457956) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide
PubChem CID3457956
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO3S/c1-12-4-3-5-13(2)17(12)19-16(20)10-11-23(21,22)15-8-6-14(18)7-9-15/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyFVTGKJSVPILPIB-UHFFFAOYSA-N
XLogP3.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-3-(phenylsulfonyl)propanamide
CID 716755
3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide
CID 4109100
N-(4-bromophenyl)-1-[(4-methylphenyl)sulfonyl]cyclopropanecarboxamide
CID 16194204
3-[(5-bromo-2-thienyl)sulfonyl]-N-(o-tolyl)propionamide
CID 15992306
N-(4-bromo-2-methylphenyl)-3-phenylsulfanylpropanamide
CID 1252378
N-(4-bromophenyl)-3-[(4-methylphenyl)sulfonyl]propanamide
CID 1303359
N-(3,5-dimethylphenyl)-2-(phenylsulfonyl)acetamide
CID 892534
N-(2-ethylphenyl)-3-[(4-methylphenyl)sulfonyl]propanamide
CID 3425064
N-(2-methylphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 3425070
3-[(4-bromophenyl)sulfonyl]-N-(2-ethylphenyl)propanamide
CID 3457957
3-[(4-bromophenyl)sulfonyl]-N-(4-ethylphenyl)propanamide
CID 3457958
3-[(4-bromophenyl)sulfonyl]-N-(2-methylphenyl)propanamide
CID 4293413

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide (CID 3457956) is 3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide is Cc1cccc(C)c1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is FVTGKJSVPILPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-12-4-3-5-13(2)17(12)19-16(20)10-11-23(21,22)15-8-6-14(18)7-9-15/h3-9H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide?
3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 396.31 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 3457956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).