2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C24H22ClNO6S — CID 23523883

IUPAC2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(C(=O)O)C2
InChIInChI=1S/C24H22ClNO6S/c1-31-22-12-17-11-21(24(27)28)26(14-18(17)13-23(22)32-2)33(29,30)20-9-5-16(6-10-20)15-3-7-19(25)8-4-15/h3-10,12-13,21H,11,14H2,1-2H3,(H,27,28)
InChIKeyOLQHNEXZFDSZEL-UHFFFAOYSA-N
MW487.96 g/mol
LogP4.22
Rot. Bonds6

About 2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 23523883) has the molecular formula C24H22ClNO6S and a molecular weight of 487.96 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID23523883
Molecular FormulaC24H22ClNO6S
Molecular Weight487.96 g/mol
Exact Mass487.09
IUPAC Name2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(C(=O)O)C2
InChIInChI=1S/C24H22ClNO6S/c1-31-22-12-17-11-21(24(27)28)26(14-18(17)13-23(22)32-2)33(29,30)20-9-5-16(6-10-20)15-3-7-19(25)8-4-15/h3-10,12-13,21H,11,14H2,1-2H3,(H,27,28)
InChIKeyOLQHNEXZFDSZEL-UHFFFAOYSA-N
XLogP4.22
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2304459
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
(3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11826687
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2340093
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
ethyl 2-(4-methylphenyl)sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10917091
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
(2S,4R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841637
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 23523883) is 2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(C(=O)O)C2.
What is the InChIKey of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OLQHNEXZFDSZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO6S/c1-31-22-12-17-11-21(24(27)28)26(14-18(17)13-23(22)32-2)33(29,30)20-9-5-16(6-10-20)15-3-7-19(25)8-4-15/h3-10,12-13,21H,11,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 487.96 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 23523883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).