1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide

C13H19ClFNO3S — CID 109478315

IUPAC1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide
SMILESCCC(CCO)CNS(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO3S/c1-2-10(5-6-17)8-16-20(18,19)9-11-3-4-13(15)12(14)7-11/h3-4,7,10,16-17H,2,5-6,8-9H2,1H3
InChIKeyJAOCMIPUWMOVJT-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.31
Rot. Bonds8

About 1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide

1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide (PubChem CID 109478315) has the molecular formula C13H19ClFNO3S and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide
PubChem CID109478315
Molecular FormulaC13H19ClFNO3S
Molecular Weight323.82 g/mol
Exact Mass323.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide
SMILESCCC(CCO)CNS(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO3S/c1-2-10(5-6-17)8-16-20(18,19)9-11-3-4-13(15)12(14)7-11/h3-4,7,10,16-17H,2,5-6,8-9H2,1H3
InChIKeyJAOCMIPUWMOVJT-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-(3-hydroxypentyl)methanesulfonamide
CID 109478369
1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide
CID 120875993
2-chloro-N-(2-ethyl-4-hydroxybutyl)-5-fluorobenzenesulfonamide
CID 115701461
1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide
CID 75389786
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62537604
3-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103344031
2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 103041008
1-(3-chloro-4-fluorophenyl)-N-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]methanesulfonamide
CID 97078736
2-[(3-chloro-4-fluorophenyl)methyl]pentan-1-ol
CID 103041973
1-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]methanesulfonamide
CID 97013934
5-(aminomethyl)-N-(2-ethylhexyl)-2-fluorobenzenesulfonamide
CID 107818702

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide (CID 109478315) is 1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide is CCC(CCO)CNS(=O)(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide?
The InChIKey is JAOCMIPUWMOVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO3S/c1-2-10(5-6-17)8-16-20(18,19)9-11-3-4-13(15)12(14)7-11/h3-4,7,10,16-17H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide?
1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide has a molecular weight of 323.82 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide is sourced from PubChem (CID 109478315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).