[2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate

C18H15ClN2O5S — CID 134844569

IUPAC[2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate
SMILESCC(=O)OCc1cccc2c(=O)n(S(=O)(=O)c3ccc(C)cc3)c(Cl)nc12
InChIInChI=1S/C18H15ClN2O5S/c1-11-6-8-14(9-7-11)27(24,25)21-17(23)15-5-3-4-13(10-26-12(2)22)16(15)20-18(21)19/h3-9H,10H2,1-2H3
InChIKeyOJTFDIGFIYGNQW-UHFFFAOYSA-N
MW406.85 g/mol
LogP2.66
Rot. Bonds4

About [2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate

[2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate (PubChem CID 134844569) has the molecular formula C18H15ClN2O5S and a molecular weight of 406.85 g/mol. Its IUPAC name is [2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate.

Molecular Properties

Compound Name[2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate
PubChem CID134844569
Molecular FormulaC18H15ClN2O5S
Molecular Weight406.85 g/mol
Exact Mass406.04
IUPAC Name[2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate
SMILESCC(=O)OCc1cccc2c(=O)n(S(=O)(=O)c3ccc(C)cc3)c(Cl)nc12
InChIInChI=1S/C18H15ClN2O5S/c1-11-6-8-14(9-7-11)27(24,25)21-17(23)15-5-3-4-13(10-26-12(2)22)16(15)20-18(21)19/h3-9H,10H2,1-2H3
InChIKeyOJTFDIGFIYGNQW-UHFFFAOYSA-N
XLogP2.66
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate?
The IUPAC name of [2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate (CID 134844569) is [2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate.
What is the SMILES notation for [2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate?
The canonical SMILES for [2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate is CC(=O)OCc1cccc2c(=O)n(S(=O)(=O)c3ccc(C)cc3)c(Cl)nc12.
What is the InChIKey of [2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate?
The InChIKey is OJTFDIGFIYGNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5S/c1-11-6-8-14(9-7-11)27(24,25)21-17(23)15-5-3-4-13(10-26-12(2)22)16(15)20-18(21)19/h3-9H,10H2,1-2H3.
What are the key properties of [2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate?
[2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate has a molecular weight of 406.85 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(4-methylphenyl)sulfonyl-4-oxoquinazolin-8-yl]methyl acetate is sourced from PubChem (CID 134844569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).