6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one

C21H20ClNO4S — CID 118027910

IUPAC6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20ClNO4S/c1-23-11-19(17-9-14(22)5-7-16(17)21(23)24)18-10-15(28(2,25)26)6-8-20(18)27-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeyKRXFNAPNSZKUKH-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.05
Rot. Bonds5

About 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one

6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one (PubChem CID 118027910) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
PubChem CID118027910
Molecular FormulaC21H20ClNO4S
Molecular Weight417.91 g/mol
Exact Mass417.08
IUPAC Name6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20ClNO4S/c1-23-11-19(17-9-14(22)5-7-16(17)21(23)24)18-10-15(28(2,25)26)6-8-20(18)27-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeyKRXFNAPNSZKUKH-UHFFFAOYSA-N
XLogP4.05
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-2,6-naphthyridin-1-one
CID 118028015
7-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-5-methyl-2-(trifluoromethyl)furo[3,2-c]pyridin-4-one
CID 118028094
3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 90416306
5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
CID 118022228
4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021678
[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid
CID 118021606
4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one
CID 118022951
5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
CID 118022586
4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one
CID 118027971
7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine
CID 90417026
4-[5-(cyclobutylsulfonimidoyl)-2-(cyclopropylmethoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227042
2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one
CID 151631773

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one (CID 118027910) is 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The InChIKey is KRXFNAPNSZKUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-23-11-19(17-9-14(22)5-7-16(17)21(23)24)18-10-15(28(2,25)26)6-8-20(18)27-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one has a molecular weight of 417.91 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118027910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).