3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide

C13H15FN2O4S — CID 104706009

IUPAC3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2ccc(F)c(C#N)c2)CCOC1
InChIInChI=1S/C13H15FN2O4S/c1-19-13(4-5-20-9-13)8-16-21(17,18)11-2-3-12(14)10(6-11)7-15/h2-3,6,16H,4-5,8-9H2,1H3
InChIKeyFQXYKQDYVDZTRO-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.78
Rot. Bonds5

About 3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide

3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide (PubChem CID 104706009) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
PubChem CID104706009
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2ccc(F)c(C#N)c2)CCOC1
InChIInChI=1S/C13H15FN2O4S/c1-19-13(4-5-20-9-13)8-16-21(17,18)11-2-3-12(14)10(6-11)7-15/h2-3,6,16H,4-5,8-9H2,1H3
InChIKeyFQXYKQDYVDZTRO-UHFFFAOYSA-N
XLogP0.78
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104705980
3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 104759225
3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 116792216
5-(aminomethyl)-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106080477
4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104758566
3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide
CID 115455060
6-amino-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104758582
6-hydrazinyl-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104762812
6-(ethylamino)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104765482
5-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 104758588
N-[(3-methoxyoxolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106080448
N-[(3-methoxyoxolan-3-yl)methyl]-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106080492

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide (CID 104706009) is 3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide is COC1(CNS(=O)(=O)c2ccc(F)c(C#N)c2)CCOC1.
What is the InChIKey of 3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is FQXYKQDYVDZTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-19-13(4-5-20-9-13)8-16-21(17,18)11-2-3-12(14)10(6-11)7-15/h2-3,6,16H,4-5,8-9H2,1H3.
What are the key properties of 3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 314.34 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 104706009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).