3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid

C23H20N2O5S — CID 1332683

IUPAC3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1
InChIInChI=1S/C23H20N2O5S/c26-22(24-20-9-3-8-18(13-20)23(27)28)17-7-4-10-21(14-17)31(29,30)25-12-11-16-5-1-2-6-19(16)15-25/h1-10,13-14H,11-12,15H2,(H,24,26)(H,27,28)
InChIKeyHRNSHIXDBQJQME-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.38
Rot. Bonds5

About 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid

3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid (PubChem CID 1332683) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid
PubChem CID1332683
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1
InChIInChI=1S/C23H20N2O5S/c26-22(24-20-9-3-8-18(13-20)23(27)28)17-7-4-10-21(14-17)31(29,30)25-12-11-16-5-1-2-6-19(16)15-25/h1-10,13-14H,11-12,15H2,(H,24,26)(H,27,28)
InChIKeyHRNSHIXDBQJQME-UHFFFAOYSA-N
XLogP3.38
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Phthalylsulfacetamide
CID 8574
2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
2-Hydroxy-6-[(3-methylphenyl)sulfamoyl]quinoline-4-carboxylic acid
CID 2396440
3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
Anthranilic Acid Sulfonamide, 14e
CID 11634719
6-[[1-(2,4-Dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]naphthalene-2-carboxylic acid
CID 71541378
3-{Benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
CID 2357158
MX-69
CID 4075607
Anthranilic acid deriv., 3
CID 25263359
Anthranilic acid deriv., 4
CID 25263360
Anthranilic acid deriv., 5
CID 25263361

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid (CID 1332683) is 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1.
What is the InChIKey of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
The InChIKey is HRNSHIXDBQJQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c26-22(24-20-9-3-8-18(13-20)23(27)28)17-7-4-10-21(14-17)31(29,30)25-12-11-16-5-1-2-6-19(16)15-25/h1-10,13-14H,11-12,15H2,(H,24,26)(H,27,28).
What are the key properties of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid has a molecular weight of 436.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 1332683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).