2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide

C13H15FN2O4S — CID 107271547

IUPAC2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
SMILESCC1OCCC1(O)CNS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C13H15FN2O4S/c1-9-13(17,5-6-20-9)8-16-21(18,19)12-4-2-3-11(14)10(12)7-15/h2-4,9,16-17H,5-6,8H2,1H3
InChIKeyZHVYSRFPLXRKBX-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.52
Rot. Bonds4

About 2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide

2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide (PubChem CID 107271547) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
PubChem CID107271547
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
SMILESCC1OCCC1(O)CNS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C13H15FN2O4S/c1-9-13(17,5-6-20-9)8-16-21(18,19)12-4-2-3-11(14)10(12)7-15/h2-4,9,16-17H,5-6,8H2,1H3
InChIKeyZHVYSRFPLXRKBX-UHFFFAOYSA-N
XLogP0.52
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 107271035
2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271407
5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 106099373
2-chloro-5-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271388
2,4,6-trifluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271538
4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 107271501
5-amino-2-chloro-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099356
5-amino-2-bromo-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099376
3-amino-2,4-dichloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099337
5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106099334
4-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271459
1-(4-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]methanesulfonamide
CID 107271549

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide (CID 107271547) is 2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide is CC1OCCC1(O)CNS(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is ZHVYSRFPLXRKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-9-13(17,5-6-20-9)8-16-21(18,19)12-4-2-3-11(14)10(12)7-15/h2-4,9,16-17H,5-6,8H2,1H3.
What are the key properties of 2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 314.34 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 107271547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).