methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate

C30H24ClNO7S2 — CID 138973850

IUPACmethyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H24ClNO7S2/c1-19-8-15-24(16-9-19)41(37,38)32-27(20-10-12-21(13-11-20)30(34)39-2)28(40(35,36)23-6-4-3-5-7-23)26-18-22(31)14-17-25(26)29(32)33/h3-18,27-28H,1-2H3
InChIKeyXFRUWWCLOWVUPO-UHFFFAOYSA-N
MW610.11 g/mol
LogP5.54
Rot. Bonds6

About methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate

methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate (PubChem CID 138973850) has the molecular formula C30H24ClNO7S2 and a molecular weight of 610.11 g/mol. Its IUPAC name is methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate
PubChem CID138973850
Molecular FormulaC30H24ClNO7S2
Molecular Weight610.11 g/mol
Exact Mass609.07
IUPAC Namemethyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H24ClNO7S2/c1-19-8-15-24(16-9-19)41(37,38)32-27(20-10-12-21(13-11-20)30(34)39-2)28(40(35,36)23-6-4-3-5-7-23)26-18-22(31)14-17-25(26)29(32)33/h3-18,27-28H,1-2H3
InChIKeyXFRUWWCLOWVUPO-UHFFFAOYSA-N
XLogP5.54
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.11
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate?
The IUPAC name of methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate (CID 138973850) is methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate is COC(=O)c1ccc(C2C(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate?
The InChIKey is XFRUWWCLOWVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO7S2/c1-19-8-15-24(16-9-19)41(37,38)32-27(20-10-12-21(13-11-20)30(34)39-2)28(40(35,36)23-6-4-3-5-7-23)26-18-22(31)14-17-25(26)29(32)33/h3-18,27-28H,1-2H3.
What are the key properties of methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate?
methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate has a molecular weight of 610.11 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(benzenesulfonyl)-6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]benzoate is sourced from PubChem (CID 138973850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).