2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide

C19H16F3N3O6S — CID 150692601

IUPAC2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide
SMILESCCS(=O)(=O)c1ccc(OC)cc1C(=O)Nn1cnc2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C19H16F3N3O6S/c1-3-32(28,29)16-7-5-11(30-2)8-14(16)17(26)24-25-10-23-15-6-4-12(31-19(20,21)22)9-13(15)18(25)27/h4-10H,3H2,1-2H3,(H,24,26)
InChIKeyJKERIBFWEWGYIK-UHFFFAOYSA-N
MW471.41 g/mol
LogP2.48
Rot. Bonds6

About 2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide

2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide (PubChem CID 150692601) has the molecular formula C19H16F3N3O6S and a molecular weight of 471.41 g/mol. Its IUPAC name is 2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide.

Molecular Properties

Compound Name2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide
PubChem CID150692601
Molecular FormulaC19H16F3N3O6S
Molecular Weight471.41 g/mol
Exact Mass471.07
IUPAC Name2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide
SMILESCCS(=O)(=O)c1ccc(OC)cc1C(=O)Nn1cnc2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C19H16F3N3O6S/c1-3-32(28,29)16-7-5-11(30-2)8-14(16)17(26)24-25-10-23-15-6-4-12(31-19(20,21)22)9-13(15)18(25)27/h4-10H,3H2,1-2H3,(H,24,26)
InChIKeyJKERIBFWEWGYIK-UHFFFAOYSA-N
XLogP2.48
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide?
The IUPAC name of 2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide (CID 150692601) is 2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide.
What is the SMILES notation for 2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide?
The canonical SMILES for 2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide is CCS(=O)(=O)c1ccc(OC)cc1C(=O)Nn1cnc2ccc(OC(F)(F)F)cc2c1=O.
What is the InChIKey of 2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide?
The InChIKey is JKERIBFWEWGYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O6S/c1-3-32(28,29)16-7-5-11(30-2)8-14(16)17(26)24-25-10-23-15-6-4-12(31-19(20,21)22)9-13(15)18(25)27/h4-10H,3H2,1-2H3,(H,24,26).
What are the key properties of 2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide?
2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide has a molecular weight of 471.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide is sourced from PubChem (CID 150692601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).