(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

C21H20ClN3O6S — CID 42921258

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C21H20ClN3O6S/c22-17-7-6-14(10-18(17)32(28,29)23-12-16-4-3-9-30-16)21(27)31-13-15-11-20(26)25-8-2-1-5-19(25)24-15/h1-2,5-8,10-11,16,23H,3-4,9,12-13H2
InChIKeyHLDAIDOMXDMTQP-UHFFFAOYSA-N
MW477.93 g/mol
LogP2.16
Rot. Bonds7

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42921258) has the molecular formula C21H20ClN3O6S and a molecular weight of 477.93 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42921258
Molecular FormulaC21H20ClN3O6S
Molecular Weight477.93 g/mol
Exact Mass477.08
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C21H20ClN3O6S/c22-17-7-6-14(10-18(17)32(28,29)23-12-16-4-3-9-30-16)21(27)31-13-15-11-20(26)25-8-2-1-5-19(25)24-15/h1-2,5-8,10-11,16,23H,3-4,9,12-13H2
InChIKeyHLDAIDOMXDMTQP-UHFFFAOYSA-N
XLogP2.16
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42915582
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CID 55476140
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
[(3S)-2-oxooxolan-3-yl] 4-chloro-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 8645553
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55311352
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42981628
3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43022228
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 55346360
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46607854
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 51922745
[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42921258) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is O=C(OCc1cc(=O)n2ccccc2n1)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is HLDAIDOMXDMTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6S/c22-17-7-6-14(10-18(17)32(28,29)23-12-16-4-3-9-30-16)21(27)31-13-15-11-20(26)25-8-2-1-5-19(25)24-15/h1-2,5-8,10-11,16,23H,3-4,9,12-13H2.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 477.93 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42921258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).