2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one

C19H18ClNO4S — CID 10046006

IUPAC2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one
SMILESCC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C19H18ClNO4S/c1-12(2)26(24,25)17-16-10-14(20)8-9-15(16)18(22)21(19(17)23)11-13-6-4-3-5-7-13/h3-10,12,23H,11H2,1-2H3
InChIKeyAACXOSPRTYPFDW-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.59
Rot. Bonds4

About 2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one

2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one (PubChem CID 10046006) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one
PubChem CID10046006
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one
SMILESCC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C19H18ClNO4S/c1-12(2)26(24,25)17-16-10-14(20)8-9-15(16)18(22)21(19(17)23)11-13-6-4-3-5-7-13/h3-10,12,23H,11H2,1-2H3
InChIKeyAACXOSPRTYPFDW-UHFFFAOYSA-N
XLogP3.59
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one?
The IUPAC name of 2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one (CID 10046006) is 2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one?
The canonical SMILES for 2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one is CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccc(Cl)cc12.
What is the InChIKey of 2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one?
The InChIKey is AACXOSPRTYPFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-12(2)26(24,25)17-16-10-14(20)8-9-15(16)18(22)21(19(17)23)11-13-6-4-3-5-7-13/h3-10,12,23H,11H2,1-2H3.
What are the key properties of 2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one?
2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one has a molecular weight of 391.88 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chloro-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one is sourced from PubChem (CID 10046006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).