2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide

C14H22BrNO2S — CID 65042425

IUPAC2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO2S/c1-5-14(6-2,7-3)16-19(17,18)13-9-8-11(4)10-12(13)15/h8-10,16H,5-7H2,1-4H3
InChIKeyKVXVQPJOBZCNHE-UHFFFAOYSA-N
MW348.31 g/mol
LogP4.00
Rot. Bonds6

About 2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide

2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide (PubChem CID 65042425) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
PubChem CID65042425
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO2S/c1-5-14(6-2,7-3)16-19(17,18)13-9-8-11(4)10-12(13)15/h8-10,16H,5-7H2,1-4H3
InChIKeyKVXVQPJOBZCNHE-UHFFFAOYSA-N
XLogP4.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
CID 63888396
4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039299
2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79807344
2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
CID 103463984
N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide
CID 114294055
3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid
CID 62518923
2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533
5-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65206847
2-bromo-4-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907709
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790460
2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115622947
2-bromo-N-(2-methoxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 115650768

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide (CID 65042425) is 2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide is CCC(CC)(CC)NS(=O)(=O)c1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide?
The InChIKey is KVXVQPJOBZCNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-5-14(6-2,7-3)16-19(17,18)13-9-8-11(4)10-12(13)15/h8-10,16H,5-7H2,1-4H3.
What are the key properties of 2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide?
2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide has a molecular weight of 348.31 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 65042425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).