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

C12H14N2O4S2 — CID 106832865

IUPAC4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCS(=O)(=O)C2)ccc1C#N
InChIInChI=1S/C12H14N2O4S2/c1-9-6-12(3-2-10(9)7-13)20(17,18)14-11-4-5-19(15,16)8-11/h2-3,6,11,14H,4-5,8H2,1H3
InChIKeyVZPAZXLNUTYFOK-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.33
Rot. Bonds3

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

4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide (PubChem CID 106832865) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide
PubChem CID106832865
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCS(=O)(=O)C2)ccc1C#N
InChIInChI=1S/C12H14N2O4S2/c1-9-6-12(3-2-10(9)7-13)20(17,18)14-11-4-5-19(15,16)8-11/h2-3,6,11,14H,4-5,8H2,1H3
InChIKeyVZPAZXLNUTYFOK-UHFFFAOYSA-N
XLogP0.33
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
4-cyano-N-cyclopent-3-en-1-yl-3-methylbenzenesulfonamide
CID 106833491
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
CID 106832945
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
CID 63924383
4-cyano-3-methyl-N-(1-methyl-6-oxopiperidin-3-yl)benzenesulfonamide
CID 106833317
4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide
CID 106833631
N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106059838
N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide
CID 45154252
N-[2-chloro-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]acetamide
CID 2810894
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide (CID 106832865) is 4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCS(=O)(=O)C2)ccc1C#N.
What is the InChIKey of 4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide?
The InChIKey is VZPAZXLNUTYFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c1-9-6-12(3-2-10(9)7-13)20(17,18)14-11-4-5-19(15,16)8-11/h2-3,6,11,14H,4-5,8H2,1H3.
What are the key properties of 4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide?
4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide has a molecular weight of 314.39 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 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)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106832865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).