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

C12H18FNO3S — CID 3527480

IUPAC5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCC(C)(C)CO
InChIInChI=1S/C12H18FNO3S/c1-9-4-5-10(13)6-11(9)18(16,17)14-7-12(2,3)8-15/h4-6,14-15H,7-8H2,1-3H3
InChIKeyPJZKZMAUOHGXLH-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.43
Rot. Bonds5

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

5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide (PubChem CID 3527480) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide
PubChem CID3527480
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCC(C)(C)CO
InChIInChI=1S/C12H18FNO3S/c1-9-4-5-10(13)6-11(9)18(16,17)14-7-12(2,3)8-15/h4-6,14-15H,7-8H2,1-3H3
InChIKeyPJZKZMAUOHGXLH-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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide (CID 3527480) is 5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)NCC(C)(C)CO.
What is the InChIKey of 5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide?
The InChIKey is PJZKZMAUOHGXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-9-4-5-10(13)6-11(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 5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide?
5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-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 5-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 3527480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).