3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate

C19H17ClN2O6S — CID 56528115

IUPAC3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(=O)OCCCn2c(=O)[nH]c3ccccc3c2=O)ccc1Cl
InChIInChI=1S/C19H17ClN2O6S/c1-29(26,27)16-11-12(7-8-14(16)20)18(24)28-10-4-9-22-17(23)13-5-2-3-6-15(13)21-19(22)25/h2-3,5-8,11H,4,9-10H2,1H3,(H,21,25)
InChIKeyIQUCDAZTMNADRJ-UHFFFAOYSA-N
MW436.87 g/mol
LogP1.99
Rot. Bonds6

About 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate

3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate (PubChem CID 56528115) has the molecular formula C19H17ClN2O6S and a molecular weight of 436.87 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate
PubChem CID56528115
Molecular FormulaC19H17ClN2O6S
Molecular Weight436.87 g/mol
Exact Mass436.05
IUPAC Name3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(=O)OCCCn2c(=O)[nH]c3ccccc3c2=O)ccc1Cl
InChIInChI=1S/C19H17ClN2O6S/c1-29(26,27)16-11-12(7-8-14(16)20)18(24)28-10-4-9-22-17(23)13-5-2-3-6-15(13)21-19(22)25/h2-3,5-8,11H,4,9-10H2,1H3,(H,21,25)
InChIKeyIQUCDAZTMNADRJ-UHFFFAOYSA-N
XLogP1.99
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 56528176
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate
CID 16578169
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 56528110
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(2-chlorophenyl)propanoate
CID 56528222
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate
CID 56528605
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22109797
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 56528156
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl 2,2-dimethylbutanoate
CID 59779886
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 16535085
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate
CID 2685845

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate (CID 56528115) is 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate is CS(=O)(=O)c1cc(C(=O)OCCCn2c(=O)[nH]c3ccccc3c2=O)ccc1Cl.
What is the InChIKey of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is IQUCDAZTMNADRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6S/c1-29(26,27)16-11-12(7-8-14(16)20)18(24)28-10-4-9-22-17(23)13-5-2-3-6-15(13)21-19(22)25/h2-3,5-8,11H,4,9-10H2,1H3,(H,21,25).
What are the key properties of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate?
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 436.87 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 56528115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).