[3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate

C22H17N3O6S — CID 55559997

IUPAC[3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate
SMILESO=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)c1
InChIInChI=1S/C22H17N3O6S/c26-20(23-13-14-5-2-1-3-6-14)15-7-4-8-16(11-15)31-32(29,30)17-9-10-19-18(12-17)21(27)25-22(28)24-19/h1-12H,13H2,(H,23,26)(H2,24,25,27,28)
InChIKeyDYJSUBJBWIXDRV-UHFFFAOYSA-N
MW451.46 g/mol
LogP1.91
Rot. Bonds6

About [3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate

[3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate (PubChem CID 55559997) has the molecular formula C22H17N3O6S and a molecular weight of 451.46 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate
PubChem CID55559997
Molecular FormulaC22H17N3O6S
Molecular Weight451.46 g/mol
Exact Mass451.08
IUPAC Name[3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate
SMILESO=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)c1
InChIInChI=1S/C22H17N3O6S/c26-20(23-13-14-5-2-1-3-6-14)15-7-4-8-16(11-15)31-32(29,30)17-9-10-19-18(12-17)21(27)25-22(28)24-19/h1-12H,13H2,(H,23,26)(H2,24,25,27,28)
InChIKeyDYJSUBJBWIXDRV-UHFFFAOYSA-N
XLogP1.91
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
CID 31391254
(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate
CID 52565592
[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
CID 60538324
[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate
CID 32940714
[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate
CID 71905444
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337
[3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate
CID 55342775
N-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 7542047
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-phenylmethoxybenzamide
CID 17102550
N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-2-phenylacetamide
CID 110785246
[3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate
CID 8879154

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate (CID 55559997) is [3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate is O=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)c1.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate?
The InChIKey is DYJSUBJBWIXDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6S/c26-20(23-13-14-5-2-1-3-6-14)15-7-4-8-16(11-15)31-32(29,30)17-9-10-19-18(12-17)21(27)25-22(28)24-19/h1-12H,13H2,(H,23,26)(H2,24,25,27,28).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate?
[3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate has a molecular weight of 451.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate is sourced from PubChem (CID 55559997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).