(4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate

C20H19N3O5S — CID 135527291

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H19N3O5S/c24-19-16-5-1-2-6-17(16)21-18(22-19)13-28-20(25)14-7-9-15(10-8-14)29(26,27)23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H,21,22,24)
InChIKeyDFSOJHFZDPNGSL-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.06
Rot. Bonds5

About (4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate

(4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 135527291) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID135527291
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H19N3O5S/c24-19-16-5-1-2-6-17(16)21-18(22-19)13-28-20(25)14-7-9-15(10-8-14)29(26,27)23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H,21,22,24)
InChIKeyDFSOJHFZDPNGSL-UHFFFAOYSA-N
XLogP2.06
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Oxo-2-pyrrolidin-1-ylethyl) 4-(phenylsulfamoyl)benzoate
CID 2372648
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2419487
methyl 2-[(3-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135775971
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2090656
[2-(2-Methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553785
[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate
CID 25163153
(2-Anilino-2-oxoethyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553811
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 4566241
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 4854930
[3-(Dimethylsulfamoyl)phenyl]methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 4853935
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 4852797
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 4856602

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 135527291) is (4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is DFSOJHFZDPNGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c24-19-16-5-1-2-6-17(16)21-18(22-19)13-28-20(25)14-7-9-15(10-8-14)29(26,27)23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H,21,22,24).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
(4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 413.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 135527291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).