5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide

C13H20FNO3S — CID 102919704

IUPAC5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1cc(F)ccc1CO
InChIInChI=1S/C13H20FNO3S/c1-3-4-5-8-15(2)19(17,18)13-9-12(14)7-6-11(13)10-16/h6-7,9,16H,3-5,8,10H2,1-2H3
InChIKeyKJIIRNHHKCMCNH-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.13
Rot. Bonds7

About 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide

5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide (PubChem CID 102919704) 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-pentylbenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
PubChem CID102919704
Molecular FormulaC13H20FNO3S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1cc(F)ccc1CO
InChIInChI=1S/C13H20FNO3S/c1-3-4-5-8-15(2)19(17,18)13-9-12(14)7-6-11(13)10-16/h6-7,9,16H,3-5,8,10H2,1-2H3
InChIKeyKJIIRNHHKCMCNH-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide
CID 102920022
N-butyl-2-(ethylaminomethyl)-5-fluoro-N-methylbenzenesulfonamide
CID 102920241
5-fluoro-2-(hydroxymethyl)-N,N-dipropylbenzenesulfonamide
CID 102919677
5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 102919721
2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
CID 105116983
N-(cyclobutylmethyl)-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919837
N-(3,3-dimethylbutan-2-yl)-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919803
N-[3-(dimethylamino)propyl]-5-fluoro-N-methyl-2-(methylaminomethyl)benzenesulfonamide
CID 102920795
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919792
2-amino-4-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107197608
2-(chloromethyl)-N-ethyl-5-fluoro-N-methylbenzenesulfonamide
CID 102920020
N-ethyl-N-(2-ethylbutyl)-5-fluoro-2-(hydroxymethyl)benzenesulfonamide
CID 102919768

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide?
The IUPAC name of 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide (CID 102919704) is 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide?
The canonical SMILES for 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide is CCCCCN(C)S(=O)(=O)c1cc(F)ccc1CO.
What is the InChIKey of 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide?
The InChIKey is KJIIRNHHKCMCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3S/c1-3-4-5-8-15(2)19(17,18)13-9-12(14)7-6-11(13)10-16/h6-7,9,16H,3-5,8,10H2,1-2H3.
What are the key properties of 5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide?
5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide has a molecular weight of 289.37 g/mol, XLogP of 2.13, 7 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-pentylbenzenesulfonamide is sourced from PubChem (CID 102919704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).