(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate

C17H13Cl2N3O5S — CID 42921326

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)c1
InChIInChI=1S/C17H13Cl2N3O5S/c1-20-28(25,26)12-3-4-14(19)13(7-12)17(24)27-9-11-6-16(23)22-8-10(18)2-5-15(22)21-11/h2-8,20H,9H2,1H3
InChIKeyQHQDPKYBKLIHBR-UHFFFAOYSA-N
MW442.28 g/mol
LogP2.27
Rot. Bonds5

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate (PubChem CID 42921326) has the molecular formula C17H13Cl2N3O5S and a molecular weight of 442.28 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate
PubChem CID42921326
Molecular FormulaC17H13Cl2N3O5S
Molecular Weight442.28 g/mol
Exact Mass441.00
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)c1
InChIInChI=1S/C17H13Cl2N3O5S/c1-20-28(25,26)12-3-4-14(19)13(7-12)17(24)27-9-11-6-16(23)22-8-10(18)2-5-15(22)21-11/h2-8,20H,9H2,1H3
InChIKeyQHQDPKYBKLIHBR-UHFFFAOYSA-N
XLogP2.27
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dichlorobenzoate
CID 7679283
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
CID 18102747
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-nitrobenzoate
CID 18199873
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 43032422
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-fluorobenzoate
CID 8663992
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 18199863
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
CID 45352497
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
CID 18203514
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethoxybenzoate
CID 18199867

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate (CID 42921326) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)c1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate?
The InChIKey is QHQDPKYBKLIHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O5S/c1-20-28(25,26)12-3-4-14(19)13(7-12)17(24)27-9-11-6-16(23)22-8-10(18)2-5-15(22)21-11/h2-8,20H,9H2,1H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate has a molecular weight of 442.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 42921326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).