(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate

C23H18BrN3O5S — CID 16522013

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)cc2)cc1
InChIInChI=1S/C23H18BrN3O5S/c1-15-2-7-18(8-3-15)26-33(30,31)20-9-4-16(5-10-20)23(29)32-14-19-12-22(28)27-13-17(24)6-11-21(27)25-19/h2-13,26H,14H2,1H3
InChIKeyHIVQOJPLGSVVNC-UHFFFAOYSA-N
MW528.38 g/mol
LogP3.92
Rot. Bonds6

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 16522013) has the molecular formula C23H18BrN3O5S and a molecular weight of 528.38 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID16522013
Molecular FormulaC23H18BrN3O5S
Molecular Weight528.38 g/mol
Exact Mass527.02
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)cc2)cc1
InChIInChI=1S/C23H18BrN3O5S/c1-15-2-7-18(8-3-15)26-33(30,31)20-9-4-16(5-10-20)23(29)32-14-19-12-22(28)27-13-17(24)6-11-21(27)25-19/h2-13,26H,14H2,1H3
InChIKeyHIVQOJPLGSVVNC-UHFFFAOYSA-N
XLogP3.92
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
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(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate
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(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate (CID 16522013) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)cc2)cc1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is HIVQOJPLGSVVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O5S/c1-15-2-7-18(8-3-15)26-33(30,31)20-9-4-16(5-10-20)23(29)32-14-19-12-22(28)27-13-17(24)6-11-21(27)25-19/h2-13,26H,14H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 528.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 16522013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).