4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide

C13H20BrNO2S2 — CID 113239022

IUPAC4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSCCC(C)N(C)S(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNO2S2/c1-10-9-12(5-6-13(10)14)19(16,17)15(3)11(2)7-8-18-4/h5-6,9,11H,7-8H2,1-4H3
InChIKeyRQSFIRVQWDECLT-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.52
Rot. Bonds6

About 4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide

4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 113239022) has the molecular formula C13H20BrNO2S2 and a molecular weight of 366.35 g/mol. Its IUPAC name is 4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID113239022
Molecular FormulaC13H20BrNO2S2
Molecular Weight366.35 g/mol
Exact Mass365.01
IUPAC Name4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSCCC(C)N(C)S(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNO2S2/c1-10-9-12(5-6-13(10)14)19(16,17)15(3)11(2)7-8-18-4/h5-6,9,11H,7-8H2,1-4H3
InChIKeyRQSFIRVQWDECLT-UHFFFAOYSA-N
XLogP3.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656578
3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 107091708
4-bromo-N-(1-cyclopropylethyl)-N,3-dimethylbenzenesulfonamide
CID 54920579
4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide
CID 54917653
4-bromo-N,N-dibutyl-3-methylbenzenesulfonamide
CID 60707695
3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 114380323
N-methyl-N-(4-methylsulfanylbutan-2-yl)-1H-pyrazole-5-sulfonamide
CID 102693435
4-bromo-N-ethyl-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 63420834
4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 60823554
4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656563
4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide
CID 71997631
4-bromo-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54941900

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 113239022) is 4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is CSCCC(C)N(C)S(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is RQSFIRVQWDECLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S2/c1-10-9-12(5-6-13(10)14)19(16,17)15(3)11(2)7-8-18-4/h5-6,9,11H,7-8H2,1-4H3.
What are the key properties of 4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 366.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 113239022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).