3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide

C12H13FN2O4S2 — CID 63239745

IUPAC3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H13FN2O4S2/c1-15(10-4-5-20(16,17)8-10)21(18,19)11-2-3-12(13)9(6-11)7-14/h2-3,6,10H,4-5,8H2,1H3
InChIKeyZVOIMANFKMPYPM-UHFFFAOYSA-N
MW332.38 g/mol
LogP0.50
Rot. Bonds3

About 3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide

3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 63239745) has the molecular formula C12H13FN2O4S2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
PubChem CID63239745
Molecular FormulaC12H13FN2O4S2
Molecular Weight332.38 g/mol
Exact Mass332.03
IUPAC Name3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H13FN2O4S2/c1-15(10-4-5-20(16,17)8-10)21(18,19)11-2-3-12(13)9(6-11)7-14/h2-3,6,10H,4-5,8H2,1H3
InChIKeyZVOIMANFKMPYPM-UHFFFAOYSA-N
XLogP0.50
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
CID 106832945
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 7260394
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 3738114
5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile
CID 55078523
3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 52707794
3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide
CID 63321663
4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 65481783
methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate
CID 26526849

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide (CID 63239745) is 3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is ZVOIMANFKMPYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S2/c1-15(10-4-5-20(16,17)8-10)21(18,19)11-2-3-12(13)9(6-11)7-14/h2-3,6,10H,4-5,8H2,1H3.
What are the key properties of 3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide?
3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 332.38 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 63239745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).