4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid

C15H11ClN2O5S — CID 7996291

IUPAC4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid
SMILESO=C1CN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)c2ccccc2N1
InChIInChI=1S/C15H11ClN2O5S/c16-10-6-5-9(15(20)21)7-13(10)24(22,23)18-8-14(19)17-11-3-1-2-4-12(11)18/h1-7H,8H2,(H,17,19)(H,20,21)
InChIKeySEKKBTLIBOICFD-UHFFFAOYSA-N
MW366.78 g/mol
LogP2.19
Rot. Bonds3

About 4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid

4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid (PubChem CID 7996291) has the molecular formula C15H11ClN2O5S and a molecular weight of 366.78 g/mol. Its IUPAC name is 4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid
PubChem CID7996291
Molecular FormulaC15H11ClN2O5S
Molecular Weight366.78 g/mol
Exact Mass366.01
IUPAC Name4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid
SMILESO=C1CN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)c2ccccc2N1
InChIInChI=1S/C15H11ClN2O5S/c16-10-6-5-9(15(20)21)7-13(10)24(22,23)18-8-14(19)17-11-3-1-2-4-12(11)18/h1-7H,8H2,(H,17,19)(H,20,21)
InChIKeySEKKBTLIBOICFD-UHFFFAOYSA-N
XLogP2.19
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid (CID 7996291) is 4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid is O=C1CN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)c2ccccc2N1.
What is the InChIKey of 4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid?
The InChIKey is SEKKBTLIBOICFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5S/c16-10-6-5-9(15(20)21)7-13(10)24(22,23)18-8-14(19)17-11-3-1-2-4-12(11)18/h1-7H,8H2,(H,17,19)(H,20,21).
What are the key properties of 4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid?
4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid has a molecular weight of 366.78 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 7996291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).