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

C22H18N4O5S — CID 2068808

IUPAC3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H18N4O5S/c1-31-16-9-11-17(12-10-16)32(29,30)26-21-20(24-18-7-2-3-8-19(18)25-21)23-15-6-4-5-14(13-15)22(27)28/h2-13H,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeySMCUXBJQECRQAC-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.88
Rot. Bonds7

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

3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid (PubChem CID 2068808) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
PubChem CID2068808
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H18N4O5S/c1-31-16-9-11-17(12-10-16)32(29,30)26-21-20(24-18-7-2-3-8-19(18)25-21)23-15-6-4-5-14(13-15)22(27)28/h2-13H,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeySMCUXBJQECRQAC-UHFFFAOYSA-N
XLogP3.88
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid (CID 2068808) is 3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid is COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
The InChIKey is SMCUXBJQECRQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-31-16-9-11-17(12-10-16)32(29,30)26-21-20(24-18-7-2-3-8-19(18)25-21)23-15-6-4-5-14(13-15)22(27)28/h2-13H,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid has a molecular weight of 450.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid is sourced from PubChem (CID 2068808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).