5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide

C13H20FNO3S — CID 102919721

IUPAC5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cc(F)ccc1CO
InChIInChI=1S/C13H20FNO3S/c1-4-12(5-2)15(3)19(17,18)13-8-11(14)7-6-10(13)9-16/h6-8,12,16H,4-5,9H2,1-3H3
InChIKeyUASROSCLBDYCSG-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.13
Rot. Bonds6

About 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide

5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide (PubChem CID 102919721) has the molecular formula C13H20FNO3S and a molecular weight of 289.37 g/mol. Its IUPAC name is 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
PubChem CID102919721
Molecular FormulaC13H20FNO3S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cc(F)ccc1CO
InChIInChI=1S/C13H20FNO3S/c1-4-12(5-2)15(3)19(17,18)13-8-11(14)7-6-10(13)9-16/h6-8,12,16H,4-5,9H2,1-3H3
InChIKeyUASROSCLBDYCSG-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919803
N-ethyl-N-(2-ethylbutyl)-5-fluoro-2-(hydroxymethyl)benzenesulfonamide
CID 102919768
5-fluoro-2-(hydroxymethyl)-N,N-dipropylbenzenesulfonamide
CID 102919677
5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
CID 102919704
2-amino-4-fluoro-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 43570752
N-butan-2-yl-5-fluoro-2-(hydroxymethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 102919797
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919792
N-(cyclobutylmethyl)-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919837
5-fluoro-2-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide
CID 102919775
5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 82891311
5-fluoro-2-(hydroxymethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 102919744
5-fluoro-N,N-dimethyl-2-(2-methylpropyl)benzenesulfonamide
CID 59389599

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide (CID 102919721) is 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(C)S(=O)(=O)c1cc(F)ccc1CO.
What is the InChIKey of 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is UASROSCLBDYCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3S/c1-4-12(5-2)15(3)19(17,18)13-8-11(14)7-6-10(13)9-16/h6-8,12,16H,4-5,9H2,1-3H3.
What are the key properties of 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide?
5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 289.37 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 102919721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).