3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol

C21H17N3O3S — CID 56680409

IUPAC3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol
SMILESCc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(O)c2)cc1
InChIInChI=1S/C21H17N3O3S/c1-14-9-11-17(12-10-14)28(26,27)21-20(22-15-5-4-6-16(25)13-15)23-18-7-2-3-8-19(18)24-21/h2-13,25H,1H3,(H,22,23)
InChIKeyIYALRTLNVRINDE-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.22
Rot. Bonds4

About 3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol

3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol (PubChem CID 56680409) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol
PubChem CID56680409
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol
SMILESCc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(O)c2)cc1
InChIInChI=1S/C21H17N3O3S/c1-14-9-11-17(12-10-14)28(26,27)21-20(22-15-5-4-6-16(25)13-15)23-18-7-2-3-8-19(18)24-21/h2-13,25H,1H3,(H,22,23)
InChIKeyIYALRTLNVRINDE-UHFFFAOYSA-N
XLogP4.22
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol?
The IUPAC name of 3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol (CID 56680409) is 3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol?
The canonical SMILES for 3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol is Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(O)c2)cc1.
What is the InChIKey of 3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol?
The InChIKey is IYALRTLNVRINDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-14-9-11-17(12-10-14)28(26,27)21-20(22-15-5-4-6-16(25)13-15)23-18-7-2-3-8-19(18)24-21/h2-13,25H,1H3,(H,22,23).
What are the key properties of 3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol?
3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol has a molecular weight of 391.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]amino]phenol is sourced from PubChem (CID 56680409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).