(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate

C17H16N2O5S — CID 52565592

IUPAC(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate
SMILESCC(C)c1cccc(OS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)c1
InChIInChI=1S/C17H16N2O5S/c1-10(2)11-4-3-5-12(8-11)24-25(22,23)13-6-7-15-14(9-13)16(20)19-17(21)18-15/h3-10H,1-2H3,(H2,18,19,20,21)
InChIKeyBNSIBNXVQUTAQY-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.11
Rot. Bonds4

About (3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate

(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate (PubChem CID 52565592) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate
PubChem CID52565592
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate
SMILESCC(C)c1cccc(OS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)c1
InChIInChI=1S/C17H16N2O5S/c1-10(2)11-4-3-5-12(8-11)24-25(22,23)13-6-7-15-14(9-13)16(20)19-17(21)18-15/h3-10H,1-2H3,(H2,18,19,20,21)
InChIKeyBNSIBNXVQUTAQY-UHFFFAOYSA-N
XLogP2.11
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate
CID 71902122
[3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate
CID 55559997
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
(3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35308324
(3-propan-2-ylphenyl) 2-chlorobenzenesulfonate
CID 26946831
N-ethyl-2,4-dioxo-N-propan-2-yl-1H-quinazoline-6-sulfonamide
CID 100669619
N-(5-methylhexan-2-yl)-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 134034377
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
N-[1-(4-tert-butylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 42947085
N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methyl-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 125025761
N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 52565668
N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 52565667

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate?
The IUPAC name of (3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate (CID 52565592) is (3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate.
What is the SMILES notation for (3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate?
The canonical SMILES for (3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate is CC(C)c1cccc(OS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)c1.
What is the InChIKey of (3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate?
The InChIKey is BNSIBNXVQUTAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-10(2)11-4-3-5-12(8-11)24-25(22,23)13-6-7-15-14(9-13)16(20)19-17(21)18-15/h3-10H,1-2H3,(H2,18,19,20,21).
What are the key properties of (3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate?
(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate has a molecular weight of 360.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate is sourced from PubChem (CID 52565592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).