2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide

C13H20BrNO2S — CID 103463984

IUPAC2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C13H20BrNO2S/c1-5-13(3,4)9-15-18(16,17)12-7-6-10(2)8-11(12)14/h6-8,15H,5,9H2,1-4H3
InChIKeyGQVXDKCHKQYIRD-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.47
Rot. Bonds5

About 2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide

2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide (PubChem CID 103463984) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
PubChem CID103463984
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C13H20BrNO2S/c1-5-13(3,4)9-15-18(16,17)12-7-6-10(2)8-11(12)14/h6-8,15H,5,9H2,1-4H3
InChIKeyGQVXDKCHKQYIRD-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533
2-bromo-N-(2-methoxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 115650768
2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 65042425
2-bromo-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 60732174
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
CID 63888396
2-bromo-4-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907709
2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79807344
2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486665
2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115622947
2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 103526936
N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide
CID 113295115
2-bromo-N-[(4-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 51888410

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide (CID 103463984) is 2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide is CCC(C)(C)CNS(=O)(=O)c1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide?
The InChIKey is GQVXDKCHKQYIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-5-13(3,4)9-15-18(16,17)12-7-6-10(2)8-11(12)14/h6-8,15H,5,9H2,1-4H3.
What are the key properties of 2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide?
2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide has a molecular weight of 334.28 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 103463984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).