[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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Related Compounds

[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazol-4-yl]methyl acetate
CID 23343254
(6-methylnaphthalen-1-yl)methyl acetate
CID 13499502
[3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate
CID 118047643
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate
CID 175479997
ethane;(2-methylphenyl)methyl acetate
CID 143177732
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
CID 177415197
4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole
CID 135323831
ethyl 4-(hydroxymethyl)-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate
CID 164851424
2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate
CID 4517592
6-chloro-1-methyl-9-(4-methylphenyl)sulfonylcarbazole
CID 102042180
[6-chloro-3-[(2,3-dimethylphenyl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl acetate
CID 145102788

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).