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

C23H20N2O5S — CID 24941254

IUPAC2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)
InChIKeyGYILVHHTCYNIOS-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.38
Rot. Bonds5

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

2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid (PubChem CID 24941254) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid
PubChem CID24941254
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)
InChIKeyGYILVHHTCYNIOS-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

3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
4-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2318939
Anthranilic Acid Sulfonamide, 23c
CID 11496773
Anthranilic Acid Sulfonamide, 10p
CID 11503764
Anthranilic Acid Sulfonamide, 10u
CID 11511667
Anthranilic Acid Sulfonamide, 14d
CID 11533183
Anthranilic Acid Sulfonamide, 13f
CID 11576158
Anthranilic Acid Sulfonamide, 10ao
CID 11583139
Anthranilic Acid Sulfonamide, 14c
CID 11598299
Anthranilic Acid Sulfonamide, 14e
CID 11634719
Anthranilic Acid Sulfonamide, 10n
CID 11668537

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid (CID 24941254) is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
The InChIKey is GYILVHHTCYNIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28).
What are the key properties of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
2-[[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 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 24941254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).