[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate

C21H16N2O4S — CID 168552318

IUPAC[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H16N2O4S/c1-14-10-12-15(13-11-14)28(25,26)27-19-9-5-3-7-17(19)20-22-18-8-4-2-6-16(18)21(24)23-20/h2-13H,1H3,(H,22,23,24)
InChIKeyQPMWFIGVHWATSO-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.67
Rot. Bonds4

About [2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate

[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 168552318) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID168552318
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H16N2O4S/c1-14-10-12-15(13-11-14)28(25,26)27-19-9-5-3-7-17(19)20-22-18-8-4-2-6-16(18)21(24)23-20/h2-13H,1H3,(H,22,23,24)
InChIKeyQPMWFIGVHWATSO-UHFFFAOYSA-N
XLogP3.67
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
CID 168552578
2-(2-butan-2-yloxyphenyl)-3H-quinazolin-4-one
CID 168552014
2-[4-(4-methylphenoxy)phenyl]-3H-quinazolin-4-one
CID 168552737
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-[2-(2,2-difluoroethoxy)phenyl]-3H-quinazolin-4-one
CID 168552669
2-naphthalen-1-yl-3H-quinazolin-4-one
CID 135437423
2-(2-fluoro-4-methylsulfonylphenyl)-3H-quinazolin-4-one
CID 168553310
2-(4-fluoro-2-phenoxyphenyl)-3H-quinazolin-4-one
CID 168553410
2-[2-[(4-chlorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551636
2-[2-(oxan-4-yloxy)phenyl]-3H-quinazolin-4-one
CID 168553090
2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one
CID 168553037
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312

Frequently Asked Questions

What is the IUPAC name of [2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate (CID 168552318) is [2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2-c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of [2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is QPMWFIGVHWATSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-14-10-12-15(13-11-14)28(25,26)27-19-9-5-3-7-17(19)20-22-18-8-4-2-6-16(18)21(24)23-20/h2-13H,1H3,(H,22,23,24).
What are the key properties of [2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate?
[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 392.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 168552318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).