2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one

C19H15ClF3NO4S — CID 118043062

IUPAC2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1ccc2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C19H15ClF3NO4S/c1-2-29(26,27)17-6-4-14(20)9-13(17)11-24-8-7-12-3-5-15(28-19(21,22)23)10-16(12)18(24)25/h3-10H,2,11H2,1H3
InChIKeyQXMHRVUVPBVXJH-UHFFFAOYSA-N
MW445.85 g/mol
LogP4.40
Rot. Bonds5

About 2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one

2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one (PubChem CID 118043062) has the molecular formula C19H15ClF3NO4S and a molecular weight of 445.85 g/mol. Its IUPAC name is 2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one
PubChem CID118043062
Molecular FormulaC19H15ClF3NO4S
Molecular Weight445.85 g/mol
Exact Mass445.04
IUPAC Name2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1ccc2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C19H15ClF3NO4S/c1-2-29(26,27)17-6-4-14(20)9-13(17)11-24-8-7-12-3-5-15(28-19(21,22)23)10-16(12)18(24)25/h3-10H,2,11H2,1H3
InChIKeyQXMHRVUVPBVXJH-UHFFFAOYSA-N
XLogP4.40
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one
CID 118042775
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 118042969
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 122504874
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 118042988
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122505159
4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122505068
7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122504859
8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042778
7-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-one
CID 34093322
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122505122
2-ethylsulfonyl-5-methoxy-N-[4-oxo-6-(trifluoromethoxy)quinazolin-3-yl]benzamide
CID 150692601
(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide
CID 122505205

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one?
The IUPAC name of 2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one (CID 118043062) is 2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one.
What is the SMILES notation for 2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one?
The canonical SMILES for 2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1ccc2ccc(OC(F)(F)F)cc2c1=O.
What is the InChIKey of 2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one?
The InChIKey is QXMHRVUVPBVXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO4S/c1-2-29(26,27)17-6-4-14(20)9-13(17)11-24-8-7-12-3-5-15(28-19(21,22)23)10-16(12)18(24)25/h3-10H,2,11H2,1H3.
What are the key properties of 2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one?
2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one has a molecular weight of 445.85 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one is sourced from PubChem (CID 118043062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).