3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide

C11H16BrNO3S2 — CID 113340729

IUPAC3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H16BrNO3S2/c1-8(11(7-14)17-2)13-18(15,16)10-5-3-4-9(12)6-10/h3-6,8,11,13-14H,7H2,1-2H3
InChIKeyNUQHFLORXRJYOK-UHFFFAOYSA-N
MW354.29 g/mol
LogP1.84
Rot. Bonds6

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

3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 113340729) has the molecular formula C11H16BrNO3S2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID113340729
Molecular FormulaC11H16BrNO3S2
Molecular Weight354.29 g/mol
Exact Mass352.98
IUPAC Name3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H16BrNO3S2/c1-8(11(7-14)17-2)13-18(15,16)10-5-3-4-9(12)6-10/h3-6,8,11,13-14H,7H2,1-2H3
InChIKeyNUQHFLORXRJYOK-UHFFFAOYSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153557
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5147367
5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103912575
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 103861133
3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103861189
3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64642680
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrazole-4-sulfonamide
CID 103861135
5-amino-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153355
3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 106156096

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 113340729) is 3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide is CSC(CO)C(C)NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is NUQHFLORXRJYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S2/c1-8(11(7-14)17-2)13-18(15,16)10-5-3-4-9(12)6-10/h3-6,8,11,13-14H,7H2,1-2H3.
What are the key properties of 3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 354.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 113340729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).