5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid

C23H19ClN2O6S — CID 25263367

IUPAC5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1
InChIInChI=1S/C23H19ClN2O6S/c24-16-7-8-20(19(12-16)23(29)30)25-22(28)14-3-1-5-17(11-14)33(31,32)26-10-9-18-15(13-26)4-2-6-21(18)27/h1-8,11-12,27H,9-10,13H2,(H,25,28)(H,29,30)
InChIKeyGEBUDDVQSUDCAD-UHFFFAOYSA-N
MW486.93 g/mol
LogP3.74
Rot. Bonds5

About 5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid

5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (PubChem CID 25263367) has the molecular formula C23H19ClN2O6S and a molecular weight of 486.93 g/mol. Its IUPAC name is 5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
PubChem CID25263367
Molecular FormulaC23H19ClN2O6S
Molecular Weight486.93 g/mol
Exact Mass486.07
IUPAC Name5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1
InChIInChI=1S/C23H19ClN2O6S/c24-16-7-8-20(19(12-16)23(29)30)25-22(28)14-3-1-5-17(11-14)33(31,32)26-10-9-18-15(13-26)4-2-6-21(18)27/h1-8,11-12,27H,9-10,13H2,(H,25,28)(H,29,30)
InChIKeyGEBUDDVQSUDCAD-UHFFFAOYSA-N
XLogP3.74
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
Anthranilic acid deriv., 4
CID 25263360
Anthranilic acid deriv., 11
CID 25263366
Anthranilic acid deriv., 13
CID 25263368
Anthranilic acid deriv., 14
CID 25263369
Anthranilic acid deriv., 15
CID 25263370
Anthranilic acid deriv., 16
CID 25263371
Anthranilic acid deriv., 17
CID 25263372
Anthranilic acid deriv., 18
CID 25263373
2-[[4-[[(5-Chloro-2-hydroxybenzoyl)amino]methyl]phenyl]sulfonylamino]benzoic acid
CID 145989217
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-(diethylaminomethyl)-4-hydroxyphenyl]benzamide
CID 22646293
5-Chloro-2-[[3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]benzoic acid
CID 60008442

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (CID 25263367) is 5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid is O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1.
What is the InChIKey of 5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The InChIKey is GEBUDDVQSUDCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O6S/c24-16-7-8-20(19(12-16)23(29)30)25-22(28)14-3-1-5-17(11-14)33(31,32)26-10-9-18-15(13-26)4-2-6-21(18)27/h1-8,11-12,27H,9-10,13H2,(H,25,28)(H,29,30).
What are the key properties of 5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid has a molecular weight of 486.93 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-[(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 25263367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).