3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide

C13H20FNO3S — CID 66179000

IUPAC3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)CC(C)(O)CNS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H20FNO3S/c1-10(2)8-13(3,16)9-15-19(17,18)12-6-4-5-11(14)7-12/h4-7,10,15-16H,8-9H2,1-3H3
InChIKeySJIBQPVLLRDQDI-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.90
Rot. Bonds6

About 3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide

3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide (PubChem CID 66179000) has the molecular formula C13H20FNO3S and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
PubChem CID66179000
Molecular FormulaC13H20FNO3S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)CC(C)(O)CNS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H20FNO3S/c1-10(2)8-13(3,16)9-15-19(17,18)12-6-4-5-11(14)7-12/h4-7,10,15-16H,8-9H2,1-3H3
InChIKeySJIBQPVLLRDQDI-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66180763
3-fluoro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]benzenesulfonamide
CID 90605118
4-amino-N-(2-hydroxy-2,4-dimethylpentyl)-3-methylbenzenesulfonamide
CID 66179306
5-amino-2-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66179689
N-(2,2-difluoro-3-hydroxypropyl)-3-fluorobenzenesulfonamide
CID 104858703
4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66171878
2,3,4-trifluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66181163
N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide
CID 114149778
3-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755002
2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 65221060
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674645

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide (CID 66179000) is 3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide is CC(C)CC(C)(O)CNS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
The InChIKey is SJIBQPVLLRDQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3S/c1-10(2)8-13(3,16)9-15-19(17,18)12-6-4-5-11(14)7-12/h4-7,10,15-16H,8-9H2,1-3H3.
What are the key properties of 3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide?
3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide has a molecular weight of 289.37 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide is sourced from PubChem (CID 66179000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).