3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide

C13H15FN2O3S — CID 63239224

IUPAC3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)NCC2CCCOC2)ccc1F
InChIInChI=1S/C13H15FN2O3S/c14-13-4-3-12(6-11(13)7-15)20(17,18)16-8-10-2-1-5-19-9-10/h3-4,6,10,16H,1-2,5,8-9H2
InChIKeyLWYIBUJOUTUTLN-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.40
Rot. Bonds4

About 3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide

3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide (PubChem CID 63239224) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
PubChem CID63239224
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)NCC2CCCOC2)ccc1F
InChIInChI=1S/C13H15FN2O3S/c14-13-4-3-12(6-11(13)7-15)20(17,18)16-8-10-2-1-5-19-9-10/h3-4,6,10,16H,1-2,5,8-9H2
InChIKeyLWYIBUJOUTUTLN-UHFFFAOYSA-N
XLogP1.40
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 47072817
3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720970
N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320394
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
CID 51892056
3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 61126988
3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 115329018
4-bromo-3-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 103697478
4-acetyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320408
N-(oxan-3-ylmethyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 54905708
2-fluoro-4-(methylaminomethyl)-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 106016517
4-cyano-N-(cyclopentylmethyl)-3-methylbenzenesulfonamide
CID 106833028
3-cyano-4-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 63239212

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide (CID 63239224) is 3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)NCC2CCCOC2)ccc1F.
What is the InChIKey of 3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The InChIKey is LWYIBUJOUTUTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-13-4-3-12(6-11(13)7-15)20(17,18)16-8-10-2-1-5-19-9-10/h3-4,6,10,16H,1-2,5,8-9H2.
What are the key properties of 3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide has a molecular weight of 298.34 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63239224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).