N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide

C13H16N2O3S — CID 62733317

IUPACN-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESN#Cc1ccc(CNS(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H16N2O3S/c14-8-11-3-5-12(6-4-11)9-15-19(16,17)10-13-2-1-7-18-13/h3-6,13,15H,1-2,7,9-10H2
InChIKeyORPJOGASOATWPT-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.16
Rot. Bonds5

About N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide

N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide (PubChem CID 62733317) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide
PubChem CID62733317
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESN#Cc1ccc(CNS(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H16N2O3S/c14-8-11-3-5-12(6-4-11)9-15-19(16,17)10-13-2-1-7-18-13/h3-6,13,15H,1-2,7,9-10H2
InChIKeyORPJOGASOATWPT-UHFFFAOYSA-N
XLogP1.16
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyanophenyl)methyl]-1-cyclohexylmethanesulfonamide
CID 62268773
4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
CID 1439821
N-(5-cyano-2-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246993
N-[[3-(bromomethyl)phenyl]methyl]-1-(oxolan-2-yl)methanesulfonamide
CID 114298048
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanesulfonamide
CID 47070193
N-(3-cyanophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247332
4-cyano-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 60723752
N-[(4-cyanophenyl)methyl]-2-hydroxyethanesulfonamide
CID 79578689
4-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24707627
1-(oxolan-2-yl)-N-(pyrrolidin-2-ylmethyl)methanesulfonamide;hydrochloride
CID 119974117
4-(oxolan-2-ylmethylamino)benzonitrile
CID 43176893
(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46509010

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide (CID 62733317) is N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide is N#Cc1ccc(CNS(=O)(=O)CC2CCCO2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide?
The InChIKey is ORPJOGASOATWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-8-11-3-5-12(6-4-11)9-15-19(16,17)10-13-2-1-7-18-13/h3-6,13,15H,1-2,7,9-10H2.
What are the key properties of N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide?
N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide is sourced from PubChem (CID 62733317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).