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

C13H16N2O4S — CID 104705980

IUPAC2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2ccccc2C#N)CCOC1
InChIInChI=1S/C13H16N2O4S/c1-18-13(6-7-19-10-13)9-15-20(16,17)12-5-3-2-4-11(12)8-14/h2-5,15H,6-7,9-10H2,1H3
InChIKeyWMWDRLZWCQHDSR-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.64
Rot. Bonds5

About 2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide

2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide (PubChem CID 104705980) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
PubChem CID104705980
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2ccccc2C#N)CCOC1
InChIInChI=1S/C13H16N2O4S/c1-18-13(6-7-19-10-13)9-15-20(16,17)12-5-3-2-4-11(12)8-14/h2-5,15H,6-7,9-10H2,1H3
InChIKeyWMWDRLZWCQHDSR-UHFFFAOYSA-N
XLogP0.64
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104706009
3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104758612
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104706001
4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104758566
3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 104759225
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylthiophene-3-sulfonamide
CID 113443450
2-cyano-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65122736
5-(aminomethyl)-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106080477
3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carbonitrile
CID 104705584
5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
CID 104705560
5-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 104758588
6-(ethylamino)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104765482

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide (CID 104705980) is 2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide is COC1(CNS(=O)(=O)c2ccccc2C#N)CCOC1.
What is the InChIKey of 2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is WMWDRLZWCQHDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-18-13(6-7-19-10-13)9-15-20(16,17)12-5-3-2-4-11(12)8-14/h2-5,15H,6-7,9-10H2,1H3.
What are the key properties of 2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 104705980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).