4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

C13H16N2O3S — CID 79477174

IUPAC4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H16N2O3S/c1-15(12-7-9-18-10-12)19(16,17)13-4-2-11(3-5-13)6-8-14/h2-5,12H,6-7,9-10H2,1H3
InChIKeyVUKUFHKPGJUPGK-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.16
Rot. Bonds4

About 4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 79477174) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID79477174
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H16N2O3S/c1-15(12-7-9-18-10-12)19(16,17)13-4-2-11(3-5-13)6-8-14/h2-5,12H,6-7,9-10H2,1H3
InChIKeyVUKUFHKPGJUPGK-UHFFFAOYSA-N
XLogP1.16
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115672016
4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836
N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 99859364
4-amino-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741535
N-methyl-N-(oxolan-3-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 82729653
3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 82732341
4-(1-hydroxyethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82748017
N-methyl-N-(oxolan-3-yl)-4-(propylamino)benzenesulfonamide
CID 82744052
6-(ethylamino)-N-methyl-N-(oxolan-3-yl)pyridine-3-sulfonamide
CID 82744212
4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947881
4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82729748
3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744468

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (CID 79477174) is 4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is CN(C1CCOC1)S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is VUKUFHKPGJUPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-15(12-7-9-18-10-12)19(16,17)13-4-2-11(3-5-13)6-8-14/h2-5,12H,6-7,9-10H2,1H3.
What are the key properties of 4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 79477174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).