4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide

C14H22FNO3S — CID 83147125

IUPAC4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(F)c(CO)c1)C(C)(C)C
InChIInChI=1S/C14H22FNO3S/c1-10(14(2,3)4)8-16-20(18,19)12-5-6-13(15)11(7-12)9-17/h5-7,10,16-17H,8-9H2,1-4H3
InChIKeyLCRBYNRKEWSHKH-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.28
Rot. Bonds5

About 4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide

4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide (PubChem CID 83147125) has the molecular formula C14H22FNO3S and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
PubChem CID83147125
Molecular FormulaC14H22FNO3S
Molecular Weight303.40 g/mol
Exact Mass303.13
IUPAC Name4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(F)c(CO)c1)C(C)(C)C
InChIInChI=1S/C14H22FNO3S/c1-10(14(2,3)4)8-16-20(18,19)12-5-6-13(15)11(7-12)9-17/h5-7,10,16-17H,8-9H2,1-4H3
InChIKeyLCRBYNRKEWSHKH-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide
CID 106013834
4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106014466
3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride
CID 114958447
4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
CID 114132220
4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride
CID 83142937
3-fluoro-5-(hydroxymethyl)-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83145540
3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077953
5-(hydroxymethyl)-1-methyl-N-(2,3,3-trimethylbutyl)pyrrole-3-sulfonamide
CID 83147385
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966879
3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966562
4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 112737375
3-(aminomethyl)-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 63288638

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide (CID 83147125) is 4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide is CC(CNS(=O)(=O)c1ccc(F)c(CO)c1)C(C)(C)C.
What is the InChIKey of 4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The InChIKey is LCRBYNRKEWSHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3S/c1-10(14(2,3)4)8-16-20(18,19)12-5-6-13(15)11(7-12)9-17/h5-7,10,16-17H,8-9H2,1-4H3.
What are the key properties of 4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide has a molecular weight of 303.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 83147125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).