4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

C23H21NO5S — CID 57422408

IUPAC4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCOc1ccc2c(c1)C(c1ccccc1)N(S(=O)(=O)c1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C23H21NO5S/c1-29-19-10-7-16-13-14-24(22(21(16)15-19)17-5-3-2-4-6-17)30(27,28)20-11-8-18(9-12-20)23(25)26/h2-12,15,22H,13-14H2,1H3,(H,25,26)
InChIKeyYKKCPJNAHCFTDC-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.73
Rot. Bonds5

About 4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (PubChem CID 57422408) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
PubChem CID57422408
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
SMILESCOc1ccc2c(c1)C(c1ccccc1)N(S(=O)(=O)c1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C23H21NO5S/c1-29-19-10-7-16-13-14-24(22(21(16)15-19)17-5-3-2-4-6-17)30(27,28)20-11-8-18(9-12-20)23(25)26/h2-12,15,22H,13-14H2,1H3,(H,25,26)
InChIKeyYKKCPJNAHCFTDC-UHFFFAOYSA-N
XLogP3.73
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid with MolForge

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Related Compounds

6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 110357531
4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
CID 57422406
[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69440491
2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289267
1-(4-methoxyphenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 110628144
2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 171354809
2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110307946
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 53072127
4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110289221

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid (CID 57422408) is 4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is COc1ccc2c(c1)C(c1ccccc1)N(S(=O)(=O)c1ccc(C(=O)O)cc1)CC2.
What is the InChIKey of 4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
The InChIKey is YKKCPJNAHCFTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-29-19-10-7-16-13-14-24(22(21(16)15-19)17-5-3-2-4-6-17)30(27,28)20-11-8-18(9-12-20)23(25)26/h2-12,15,22H,13-14H2,1H3,(H,25,26).
What are the key properties of 4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid?
4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid has a molecular weight of 423.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 57422408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).