4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide

C17H13ClF2N2O3S — CID 22745952

IUPAC4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1cc(-c2noc(C)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1Cl
InChIInChI=1S/C17H13ClF2N2O3S/c1-8-5-10(3-4-12(8)18)16-15(9(2)25-22-16)11-6-13(19)17(14(20)7-11)26(21,23)24/h3-7H,1-2H3,(H2,21,23,24)
InChIKeyQNHPRJSBMBQLDE-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.20
Rot. Bonds3

About 4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide

4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 22745952) has the molecular formula C17H13ClF2N2O3S and a molecular weight of 398.82 g/mol. Its IUPAC name is 4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
PubChem CID22745952
Molecular FormulaC17H13ClF2N2O3S
Molecular Weight398.82 g/mol
Exact Mass398.03
IUPAC Name4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1cc(-c2noc(C)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1Cl
InChIInChI=1S/C17H13ClF2N2O3S/c1-8-5-10(3-4-12(8)18)16-15(9(2)25-22-16)11-6-13(19)17(14(20)7-11)26(21,23)24/h3-7H,1-2H3,(H2,21,23,24)
InChIKeyQNHPRJSBMBQLDE-UHFFFAOYSA-N
XLogP4.20
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (CID 22745952) is 4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is Cc1cc(-c2noc(C)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1Cl.
What is the InChIKey of 4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is QNHPRJSBMBQLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O3S/c1-8-5-10(3-4-12(8)18)16-15(9(2)25-22-16)11-6-13(19)17(14(20)7-11)26(21,23)24/h3-7H,1-2H3,(H2,21,23,24).
What are the key properties of 4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 398.82 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22745952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).