5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid

C23H18ClFN2O5S — CID 25263371

IUPAC5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1
InChIInChI=1S/C23H18ClFN2O5S/c24-17-5-7-21(20(12-17)23(29)30)26-22(28)15-2-1-3-19(11-15)33(31,32)27-9-8-14-4-6-18(25)10-16(14)13-27/h1-7,10-12H,8-9,13H2,(H,26,28)(H,29,30)
InChIKeyUUADAIORLKKMNN-UHFFFAOYSA-N
MW488.92 g/mol
LogP4.18
Rot. Bonds5

About 5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid

5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (PubChem CID 25263371) has the molecular formula C23H18ClFN2O5S and a molecular weight of 488.92 g/mol. Its IUPAC name is 5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
PubChem CID25263371
Molecular FormulaC23H18ClFN2O5S
Molecular Weight488.92 g/mol
Exact Mass488.06
IUPAC Name5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1
InChIInChI=1S/C23H18ClFN2O5S/c24-17-5-7-21(20(12-17)23(29)30)26-22(28)15-2-1-3-19(11-15)33(31,32)27-9-8-14-4-6-18(25)10-16(14)13-27/h1-7,10-12H,8-9,13H2,(H,26,28)(H,29,30)
InChIKeyUUADAIORLKKMNN-UHFFFAOYSA-N
XLogP4.18
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (CID 25263371) is 5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid is O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1.
What is the InChIKey of 5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The InChIKey is UUADAIORLKKMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O5S/c24-17-5-7-21(20(12-17)23(29)30)26-22(28)15-2-1-3-19(11-15)33(31,32)27-9-8-14-4-6-18(25)10-16(14)13-27/h1-7,10-12H,8-9,13H2,(H,26,28)(H,29,30).
What are the key properties of 5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid has a molecular weight of 488.92 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 25263371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).