2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide

C13H12FN3O3S — CID 103833509

IUPAC2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cccc(F)c2C#N)oc1C
InChIInChI=1S/C13H12FN3O3S/c1-8-9(2)20-13(17-8)7-16-21(18,19)12-5-3-4-11(14)10(12)6-15/h3-5,16H,7H2,1-2H3
InChIKeyUMWYHMDCJHKIPD-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.78
Rot. Bonds4

About 2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide

2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide (PubChem CID 103833509) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide
PubChem CID103833509
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cccc(F)c2C#N)oc1C
InChIInChI=1S/C13H12FN3O3S/c1-8-9(2)20-13(17-8)7-16-21(18,19)12-5-3-4-11(14)10(12)6-15/h3-5,16H,7H2,1-2H3
InChIKeyUMWYHMDCJHKIPD-UHFFFAOYSA-N
XLogP1.78
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide (CID 103833509) is 2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide is Cc1nc(CNS(=O)(=O)c2cccc(F)c2C#N)oc1C.
What is the InChIKey of 2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide?
The InChIKey is UMWYHMDCJHKIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-8-9(2)20-13(17-8)7-16-21(18,19)12-5-3-4-11(14)10(12)6-15/h3-5,16H,7H2,1-2H3.
What are the key properties of 2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide?
2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide has a molecular weight of 309.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103833509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).