3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole

C25H16Cl2FN3O4S — CID 162018222

IUPAC3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole
SMILESCOc1cc(-c2ccc(F)c(Cl)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Cc3ccon3)ccc12
InChIInChI=1S/C25H16Cl2FN3O4S/c1-34-24-11-18(14-2-5-22(28)21(27)8-14)20(26)10-19(24)25-17-4-3-16(9-23(17)29-13-30-25)36(32,33)12-15-6-7-35-31-15/h2-11,13H,12H2,1H3
InChIKeyVJAPWBYOGVJSMB-UHFFFAOYSA-N
MW544.39 g/mol
LogP6.38
Rot. Bonds6

About 3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole

3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole (PubChem CID 162018222) has the molecular formula C25H16Cl2FN3O4S and a molecular weight of 544.39 g/mol. Its IUPAC name is 3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole
PubChem CID162018222
Molecular FormulaC25H16Cl2FN3O4S
Molecular Weight544.39 g/mol
Exact Mass543.02
IUPAC Name3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole
SMILESCOc1cc(-c2ccc(F)c(Cl)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Cc3ccon3)ccc12
InChIInChI=1S/C25H16Cl2FN3O4S/c1-34-24-11-18(14-2-5-22(28)21(27)8-14)20(26)10-19(24)25-17-4-3-16(9-23(17)29-13-30-25)36(32,33)12-15-6-7-35-31-15/h2-11,13H,12H2,1H3
InChIKeyVJAPWBYOGVJSMB-UHFFFAOYSA-N
XLogP6.38
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.39
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline
CID 162042690
CID 158036900
CID 158036900
3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide
CID 158234867
2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane
CID 158810539
1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
CID 121333854
4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid
CID 121333900
bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane
CID 159838165
1-(3-chloro-4-fluorophenyl)-3,4-dimethoxy-2-methylbenzene
CID 174501482
CID 162201130
CID 162201130
4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline
CID 158716829
N-[5-chloro-4-(4-fluorophenyl)-2-methoxyphenyl]-N-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]propanamide
CID 149268153
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide
CID 121333853

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole?
The IUPAC name of 3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole (CID 162018222) is 3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole?
The canonical SMILES for 3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole is COc1cc(-c2ccc(F)c(Cl)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Cc3ccon3)ccc12.
What is the InChIKey of 3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole?
The InChIKey is VJAPWBYOGVJSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2FN3O4S/c1-34-24-11-18(14-2-5-22(28)21(27)8-14)20(26)10-19(24)25-17-4-3-16(9-23(17)29-13-30-25)36(32,33)12-15-6-7-35-31-15/h2-11,13H,12H2,1H3.
What are the key properties of 3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole?
3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole has a molecular weight of 544.39 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]quinazolin-7-yl]sulfonylmethyl]-1,2-oxazole is sourced from PubChem (CID 162018222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).