4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide

C13H16N2O4S2 — CID 106832945

IUPAC4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)ccc1C#N
InChIInChI=1S/C13H16N2O4S2/c1-10-7-13(4-3-11(10)8-14)21(18,19)15(2)12-5-6-20(16,17)9-12/h3-4,7,12H,5-6,9H2,1-2H3
InChIKeyNJPWSTSLXJDMRH-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.67
Rot. Bonds3

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

4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide (PubChem CID 106832945) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
PubChem CID106832945
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)ccc1C#N
InChIInChI=1S/C13H16N2O4S2/c1-10-7-13(4-3-11(10)8-14)21(18,19)15(2)12-5-6-20(16,17)9-12/h3-4,7,12H,5-6,9H2,1-2H3
InChIKeyNJPWSTSLXJDMRH-UHFFFAOYSA-N
XLogP0.67
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 63239745
4-cyano-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 106833025
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide
CID 106832865
3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 52707794
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 7260394
3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide
CID 43648472
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
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 52541859
4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 3738114
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide (CID 106832945) is 4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)ccc1C#N.
What is the InChIKey of 4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide?
The InChIKey is NJPWSTSLXJDMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-10-7-13(4-3-11(10)8-14)21(18,19)15(2)12-5-6-20(16,17)9-12/h3-4,7,12H,5-6,9H2,1-2H3.
What are the key properties of 4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide?
4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide has a molecular weight of 328.42 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 106832945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).