2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide

C13H15FN2O3S — CID 103896512

IUPAC2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2cccc(F)c2C#N)CCCOC1
InChIInChI=1S/C13H15FN2O3S/c1-13(6-3-7-19-9-13)16-20(17,18)12-5-2-4-11(14)10(12)8-15/h2,4-5,16H,3,6-7,9H2,1H3
InChIKeyAVHZREGTCNHXLC-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.54
Rot. Bonds3

About 2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide

2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide (PubChem CID 103896512) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide
PubChem CID103896512
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2cccc(F)c2C#N)CCCOC1
InChIInChI=1S/C13H15FN2O3S/c1-13(6-3-7-19-9-13)16-20(17,18)12-5-2-4-11(14)10(12)8-15/h2,4-5,16H,3,6-7,9H2,1H3
InChIKeyAVHZREGTCNHXLC-UHFFFAOYSA-N
XLogP1.54
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide?
The IUPAC name of 2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide (CID 103896512) is 2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide is CC1(NS(=O)(=O)c2cccc(F)c2C#N)CCCOC1.
What is the InChIKey of 2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide?
The InChIKey is AVHZREGTCNHXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-13(6-3-7-19-9-13)16-20(17,18)12-5-2-4-11(14)10(12)8-15/h2,4-5,16H,3,6-7,9H2,1H3.
What are the key properties of 2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide?
2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide has a molecular weight of 298.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-fluoro-N-(3-methyloxan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103896512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).