N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide

C13H18FNO3S — CID 81435941

IUPACN-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCC2)cc(CO)c1F
InChIInChI=1S/C13H18FNO3S/c1-9-6-12(7-10(8-16)13(9)14)19(17,18)15-11-4-2-3-5-11/h6-7,11,15-16H,2-5,8H2,1H3
InChIKeyVJXWTMJKMJDRPI-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.85
Rot. Bonds4

About N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide

N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide (PubChem CID 81435941) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
PubChem CID81435941
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC NameN-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCC2)cc(CO)c1F
InChIInChI=1S/C13H18FNO3S/c1-9-6-12(7-10(8-16)13(9)14)19(17,18)15-11-4-2-3-5-11/h6-7,11,15-16H,2-5,8H2,1H3
InChIKeyVJXWTMJKMJDRPI-UHFFFAOYSA-N
XLogP1.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminocyclohexyl)-4-fluoro-3,5-dimethylbenzenesulfonamide;hydrochloride
CID 119970652
N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81434541
N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81434987
4-fluoro-3,5-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99819137
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-fluoro-3,5-dimethylbenzenesulfonamide
CID 119967835
N-cyclopropyl-4-fluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-5-methylbenzenesulfonamide
CID 81427065
3-amino-4-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 115421285
5-chloro-N-cyclopentyl-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82891157
3-[(cyclopropylamino)methyl]-4-fluoro-5-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 81427917
3-(aminomethyl)-N-cyclopentyl-4-fluorobenzenesulfonamide
CID 28716664
3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide
CID 115421592
3-(aminomethyl)-4-chloro-N-cyclohexyl-5-fluorobenzenesulfonamide
CID 81456909

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?
The IUPAC name of N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide (CID 81435941) is N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?
The canonical SMILES for N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCCC2)cc(CO)c1F.
What is the InChIKey of N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?
The InChIKey is VJXWTMJKMJDRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-9-6-12(7-10(8-16)13(9)14)19(17,18)15-11-4-2-3-5-11/h6-7,11,15-16H,2-5,8H2,1H3.
What are the key properties of N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?
N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide has a molecular weight of 287.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 81435941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).