3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide

C13H16N2O3S — CID 47406410

IUPAC3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC2CCCCO2)c1
InChIInChI=1S/C13H16N2O3S/c14-9-11-4-3-6-13(8-11)19(16,17)15-10-12-5-1-2-7-18-12/h3-4,6,8,12,15H,1-2,5,7,10H2
InChIKeyKKYJNNVGTUWBLN-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.41
Rot. Bonds4

About 3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide

3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide (PubChem CID 47406410) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide
PubChem CID47406410
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC2CCCCO2)c1
InChIInChI=1S/C13H16N2O3S/c14-9-11-4-3-6-13(8-11)19(16,17)15-10-12-5-1-2-7-18-12/h3-4,6,8,12,15H,1-2,5,7,10H2
InChIKeyKKYJNNVGTUWBLN-UHFFFAOYSA-N
XLogP1.41
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406414
3-cyano-N-(cycloheptylmethyl)benzenesulfonamide
CID 3671266
N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 20967101
N-(4-cyanophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063915
N-(3-cyanophenyl)sulfonyl-2-(oxan-2-ylmethoxy)propanamide
CID 71882542
3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
(2R)-N-(3-cyanophenyl)sulfonyl-2-[[(2R)-oxolan-2-yl]methoxy]propanamide
CID 95270061
[(1R)-1-cyanoethyl] 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976917
3-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66007403
3-cyano-N-[(2,2-dimethylcyclopropyl)methyl]benzenesulfonamide
CID 103659810
3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014501
N,N-dimethyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42910274

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide (CID 47406410) is 3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide is N#Cc1cccc(S(=O)(=O)NCC2CCCCO2)c1.
What is the InChIKey of 3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is KKYJNNVGTUWBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-9-11-4-3-6-13(8-11)19(16,17)15-10-12-5-1-2-7-18-12/h3-4,6,8,12,15H,1-2,5,7,10H2.
What are the key properties of 3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide?
3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 47406410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).