3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C12H10ClN3O3S — CID 115698046

IUPAC3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)c1C
InChIInChI=1S/C12H10ClN3O3S/c1-7-8(2)15-19-12(7)16-20(17,18)10-4-3-9(6-14)11(13)5-10/h3-5,16H,1-2H3
InChIKeyZPNYXTFGWLGZLF-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.62
Rot. Bonds3

About 3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 115698046) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID115698046
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)c1C
InChIInChI=1S/C12H10ClN3O3S/c1-7-8(2)15-19-12(7)16-20(17,18)10-4-3-9(6-14)11(13)5-10/h3-5,16H,1-2H3
InChIKeyZPNYXTFGWLGZLF-UHFFFAOYSA-N
XLogP2.62
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide
CID 104826727
3-chloro-4-cyano-N-(2,6-dimethyl-3-pyridinyl)benzenesulfonamide
CID 115687718
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylbenzenesulfonamide
CID 65487179
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 3765964
3-chloro-4-cyano-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 115588612
3-chloro-N-(2-chloro-4-methylphenyl)-4-cyanobenzenesulfonamide
CID 115588624
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 5344
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-hydroxybenzenesulfonamide
CID 10015852
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-fluorobenzenesulfonamide
CID 82844498
2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidine-5-sulfonamide
CID 65486818
5-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-6-hydrazinylpyridine-3-sulfonamide
CID 65486622

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 115698046) is 3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)c1C.
What is the InChIKey of 3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is ZPNYXTFGWLGZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c1-7-8(2)15-19-12(7)16-20(17,18)10-4-3-9(6-14)11(13)5-10/h3-5,16H,1-2H3.
What are the key properties of 3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 311.75 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 115698046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).