6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one

C28H26ClNO4S — CID 23060891

IUPAC6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one
SMILESCCCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H26ClNO4S/c1-3-4-10-25(31)27-26(20-8-6-5-7-9-20)24-17-21(29)13-16-23(24)28(32)30(27)18-19-11-14-22(15-12-19)35(2,33)34/h5-9,11-17H,3-4,10,18H2,1-2H3
InChIKeyNNGPBDFQJJVUGC-UHFFFAOYSA-N
MW508.04 g/mol
LogP6.15
Rot. Bonds8

About 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one

6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one (PubChem CID 23060891) has the molecular formula C28H26ClNO4S and a molecular weight of 508.04 g/mol. Its IUPAC name is 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one
PubChem CID23060891
Molecular FormulaC28H26ClNO4S
Molecular Weight508.04 g/mol
Exact Mass507.13
IUPAC Name6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one
SMILESCCCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H26ClNO4S/c1-3-4-10-25(31)27-26(20-8-6-5-7-9-20)24-17-21(29)13-16-23(24)28(32)30(27)18-19-11-14-22(15-12-19)35(2,33)34/h5-9,11-17H,3-4,10,18H2,1-2H3
InChIKeyNNGPBDFQJJVUGC-UHFFFAOYSA-N
XLogP6.15
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one?
The IUPAC name of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one (CID 23060891) is 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one is CCCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one?
The InChIKey is NNGPBDFQJJVUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO4S/c1-3-4-10-25(31)27-26(20-8-6-5-7-9-20)24-17-21(29)13-16-23(24)28(32)30(27)18-19-11-14-22(15-12-19)35(2,33)34/h5-9,11-17H,3-4,10,18H2,1-2H3.
What are the key properties of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one?
6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one has a molecular weight of 508.04 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-3-pentanoyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 23060891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).