2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide

C10H15FN2O3S — CID 106333461

IUPAC2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ccc(O)c(F)c1
InChIInChI=1S/C10H15FN2O3S/c1-12-17(15,16)5-4-13-7-8-2-3-10(14)9(11)6-8/h2-3,6,12-14H,4-5,7H2,1H3
InChIKeyXJTBFPSOQPXCDJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.17
Rot. Bonds6

About 2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide

2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide (PubChem CID 106333461) has the molecular formula C10H15FN2O3S and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide
PubChem CID106333461
Molecular FormulaC10H15FN2O3S
Molecular Weight262.31 g/mol
Exact Mass262.08
IUPAC Name2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ccc(O)c(F)c1
InChIInChI=1S/C10H15FN2O3S/c1-12-17(15,16)5-4-13-7-8-2-3-10(14)9(11)6-8/h2-3,6,12-14H,4-5,7H2,1H3
InChIKeyXJTBFPSOQPXCDJ-UHFFFAOYSA-N
XLogP0.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 107685628
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide
CID 102674765
2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide
CID 114174793
2-fluoro-4-[(3-hydroxybutylamino)methyl]phenol
CID 107685808
2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
CID 106333551
4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorophenol
CID 107685294
5-[(3-fluoro-4-hydroxyphenyl)methylamino]pentanamide
CID 114161742
2-[(3,5-dichlorophenyl)methylamino]-N-methylethanesulfonamide
CID 102674934
4-[(2,3-dimethylbutylamino)methyl]-2-fluorophenol
CID 107685805
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide
CID 102674801
N-cyclopropyl-4-[(3-fluoro-4-hydroxyphenyl)methylamino]butanamide
CID 107685855

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide (CID 106333461) is 2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1ccc(O)c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide?
The InChIKey is XJTBFPSOQPXCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O3S/c1-12-17(15,16)5-4-13-7-8-2-3-10(14)9(11)6-8/h2-3,6,12-14H,4-5,7H2,1H3.
What are the key properties of 2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide?
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide has a molecular weight of 262.31 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 106333461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).