2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide

C12H18FNO3S — CID 114132231

IUPAC2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc(CO)cc1F
InChIInChI=1S/C12H18FNO3S/c1-3-10(4-2)14-18(16,17)12-6-5-9(8-15)7-11(12)13/h5-7,10,14-15H,3-4,8H2,1-2H3
InChIKeyWDGDFQIRLZWLEU-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.78
Rot. Bonds6

About 2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide

2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide (PubChem CID 114132231) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
PubChem CID114132231
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc(CO)cc1F
InChIInChI=1S/C12H18FNO3S/c1-3-10(4-2)14-18(16,17)12-6-5-9(8-15)7-11(12)13/h5-7,10,14-15H,3-4,8H2,1-2H3
InChIKeyWDGDFQIRLZWLEU-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(cyclopropylamino)methyl]-2-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 106031989
(4-ethylsulfonyl-3-fluorophenyl)methanol
CID 112594378
2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083931
4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
CID 114132220
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
2-fluoro-4-(hydroxymethyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 79187726
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 107213678
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081189
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
CID 93084017
2-fluoro-4-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 79187804
2-fluoro-4-(hydroxymethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106000293
2-fluoro-4-(hydroxymethyl)-N-(4-methylsulfanylcyclohexyl)benzenesulfonamide
CID 106000991

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide (CID 114132231) is 2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1ccc(CO)cc1F.
What is the InChIKey of 2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is WDGDFQIRLZWLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-3-10(4-2)14-18(16,17)12-6-5-9(8-15)7-11(12)13/h5-7,10,14-15H,3-4,8H2,1-2H3.
What are the key properties of 2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide?
2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 275.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 114132231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).