6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde

C24H18ClNO4S — CID 23060611

IUPAC6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde
SMILESCS(=O)(=O)c1ccc(Cn2c(C=O)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C24H18ClNO4S/c1-31(29,30)19-10-7-16(8-11-19)14-26-22(15-27)23(17-5-3-2-4-6-17)21-13-18(25)9-12-20(21)24(26)28/h2-13,15H,14H2,1H3
InChIKeyLRYMQRRAVVNUDF-UHFFFAOYSA-N
MW451.93 g/mol
LogP4.59
Rot. Bonds5

About 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde

6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde (PubChem CID 23060611) has the molecular formula C24H18ClNO4S and a molecular weight of 451.93 g/mol. Its IUPAC name is 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde
PubChem CID23060611
Molecular FormulaC24H18ClNO4S
Molecular Weight451.93 g/mol
Exact Mass451.06
IUPAC Name6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde
SMILESCS(=O)(=O)c1ccc(Cn2c(C=O)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C24H18ClNO4S/c1-31(29,30)19-10-7-16(8-11-19)14-26-22(15-27)23(17-5-3-2-4-6-17)21-13-18(25)9-12-20(21)24(26)28/h2-13,15H,14H2,1H3
InChIKeyLRYMQRRAVVNUDF-UHFFFAOYSA-N
XLogP4.59
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde?
The IUPAC name of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde (CID 23060611) is 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde.
What is the SMILES notation for 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde?
The canonical SMILES for 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde is CS(=O)(=O)c1ccc(Cn2c(C=O)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde?
The InChIKey is LRYMQRRAVVNUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO4S/c1-31(29,30)19-10-7-16(8-11-19)14-26-22(15-27)23(17-5-3-2-4-6-17)21-13-18(25)9-12-20(21)24(26)28/h2-13,15H,14H2,1H3.
What are the key properties of 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde?
6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde has a molecular weight of 451.93 g/mol, XLogP of 4.59, 5 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]-1-oxo-4-phenylisoquinoline-3-carbaldehyde is sourced from PubChem (CID 23060611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).