3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid

C21H15FN4O4S — CID 1395652

IUPAC3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H15FN4O4S/c22-14-8-10-16(11-9-14)31(29,30)26-20-19(24-17-6-1-2-7-18(17)25-20)23-15-5-3-4-13(12-15)21(27)28/h1-12H,(H,23,24)(H,25,26)(H,27,28)
InChIKeyFNXXASXJBSNEEE-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.01
Rot. Bonds6

About 3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid

3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid (PubChem CID 1395652) has the molecular formula C21H15FN4O4S and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
PubChem CID1395652
Molecular FormulaC21H15FN4O4S
Molecular Weight438.44 g/mol
Exact Mass438.08
IUPAC Name3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H15FN4O4S/c22-14-8-10-16(11-9-14)31(29,30)26-20-19(24-17-6-1-2-7-18(17)25-20)23-15-5-3-4-13(12-15)21(27)28/h1-12H,(H,23,24)(H,25,26)(H,27,28)
InChIKeyFNXXASXJBSNEEE-UHFFFAOYSA-N
XLogP4.01
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid (CID 1395652) is 3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
The InChIKey is FNXXASXJBSNEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4S/c22-14-8-10-16(11-9-14)31(29,30)26-20-19(24-17-6-1-2-7-18(17)25-20)23-15-5-3-4-13(12-15)21(27)28/h1-12H,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid has a molecular weight of 438.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid is sourced from PubChem (CID 1395652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).