2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid

C18H15ClF2N2O5S — CID 22065048

IUPAC2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N2c3cc(F)c(F)cc3NC(=O)C2CC(=O)O)c(C)cc1Cl
InChIInChI=1S/C18H15ClF2N2O5S/c1-8-4-16(9(2)3-10(8)19)29(27,28)23-14-6-12(21)11(20)5-13(14)22-18(26)15(23)7-17(24)25/h3-6,15H,7H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyXSHYLORHOAOXPA-UHFFFAOYSA-N
MW444.84 g/mol
LogP3.23
Rot. Bonds4

About 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid

2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid (PubChem CID 22065048) has the molecular formula C18H15ClF2N2O5S and a molecular weight of 444.84 g/mol. Its IUPAC name is 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid
PubChem CID22065048
Molecular FormulaC18H15ClF2N2O5S
Molecular Weight444.84 g/mol
Exact Mass444.04
IUPAC Name2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N2c3cc(F)c(F)cc3NC(=O)C2CC(=O)O)c(C)cc1Cl
InChIInChI=1S/C18H15ClF2N2O5S/c1-8-4-16(9(2)3-10(8)19)29(27,28)23-14-6-12(21)11(20)5-13(14)22-18(26)15(23)7-17(24)25/h3-6,15H,7H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyXSHYLORHOAOXPA-UHFFFAOYSA-N
XLogP3.23
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.84
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid (CID 22065048) is 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid is Cc1cc(S(=O)(=O)N2c3cc(F)c(F)cc3NC(=O)C2CC(=O)O)c(C)cc1Cl.
What is the InChIKey of 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid?
The InChIKey is XSHYLORHOAOXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N2O5S/c1-8-4-16(9(2)3-10(8)19)29(27,28)23-14-6-12(21)11(20)5-13(14)22-18(26)15(23)7-17(24)25/h3-6,15H,7H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid?
2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid has a molecular weight of 444.84 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetic acid is sourced from PubChem (CID 22065048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).