2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide

C12H18FNO3S — CID 115362967

IUPAC2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)NCC(C)(C)CO)c1
InChIInChI=1S/C12H18FNO3S/c1-9-4-5-10(13)11(6-9)18(16,17)14-7-12(2,3)8-15/h4-6,14-15H,7-8H2,1-3H3
InChIKeyIXRSVNKTTDJNMW-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.43
Rot. Bonds5

About 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide

2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide (PubChem CID 115362967) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide
PubChem CID115362967
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)NCC(C)(C)CO)c1
InChIInChI=1S/C12H18FNO3S/c1-9-4-5-10(13)11(6-9)18(16,17)14-7-12(2,3)8-15/h4-6,14-15H,7-8H2,1-3H3
InChIKeyIXRSVNKTTDJNMW-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
CID 5174849
2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
CID 107866862
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
N-(3-chloro-2,2-dimethylpropyl)-2,5-dimethylbenzenesulfonamide
CID 113295115
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2,5-difluorobenzenesulfonamide
CID 9236304
N-[2-ethyl-2-(hydroxymethyl)butyl]-2,5-dimethylbenzenesulfonamide
CID 103844815
3-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168147
3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide
CID 115363072
N-(4-amino-2,2-dimethylbutyl)-2,4-dimethylbenzenesulfonamide
CID 106141546
2-fluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-methylbenzenesulfonamide
CID 115755603
N-[(1-aminocycloheptyl)methyl]-2-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 119998528

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide (CID 115362967) is 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)NCC(C)(C)CO)c1.
What is the InChIKey of 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide?
The InChIKey is IXRSVNKTTDJNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-9-4-5-10(13)11(6-9)18(16,17)14-7-12(2,3)8-15/h4-6,14-15H,7-8H2,1-3H3.
What are the key properties of 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide?
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide has a molecular weight of 275.34 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 115362967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).