3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide

C13H17ClFNO3S — CID 115362888

IUPAC3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(CO)CCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO3S/c14-11-7-10(3-4-12(11)15)20(18,19)16-8-13(9-17)5-1-2-6-13/h3-4,7,16-17H,1-2,5-6,8-9H2
InChIKeyNINRYBGKYYPHHM-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.31
Rot. Bonds5

About 3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide

3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide (PubChem CID 115362888) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
PubChem CID115362888
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(CO)CCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO3S/c14-11-7-10(3-4-12(11)15)20(18,19)16-8-13(9-17)5-1-2-6-13/h3-4,7,16-17H,1-2,5-6,8-9H2
InChIKeyNINRYBGKYYPHHM-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 45479953
5-chloro-2-fluoro-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 45480008
3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 53245325
3-Chloro-4-fluoro-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686928
3-chloro-4-fluoro-N-((1-(hydroxymethyl)cyclopropyl)methyl)benzenesulfonamide
CID 49670981
2-chloro-4-fluoro-N-[(2R)-1-hydroxy-5,5-dimethylhexan-2-yl]benzenesulfonamide
CID 173116143
3-chloro-4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 3753512
3-chloro-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501492
3-chloro-2-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501496
3-chloro-4-fluoro-N-((1-hydroxycyclopentyl)methyl)benzenesulfonamide
CID 49718113
3-chloro-4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 55082308
3-chloro-4-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 61247122

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide (CID 115362888) is 3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide is O=S(=O)(NCC1(CO)CCCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide?
The InChIKey is NINRYBGKYYPHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c14-11-7-10(3-4-12(11)15)20(18,19)16-8-13(9-17)5-1-2-6-13/h3-4,7,16-17H,1-2,5-6,8-9H2.
What are the key properties of 3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide has a molecular weight of 321.80 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide is sourced from PubChem (CID 115362888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).