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

C23H18Cl2N2O5S — CID 25263372

IUPAC5-chloro-2-[[3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1
InChIInChI=1S/C23H18Cl2N2O5S/c24-17-5-4-14-8-9-27(13-16(14)10-17)33(31,32)19-3-1-2-15(11-19)22(28)26-21-7-6-18(25)12-20(21)23(29)30/h1-7,10-12H,8-9,13H2,(H,26,28)(H,29,30)
InChIKeyOIBRXGCFFJNTAB-UHFFFAOYSA-N
MW505.38 g/mol
LogP4.69
Rot. Bonds5

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

5-chloro-2-[[3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (PubChem CID 25263372) has the molecular formula C23H18Cl2N2O5S and a molecular weight of 505.38 g/mol. Its IUPAC name is 5-chloro-2-[[3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
PubChem CID25263372
Molecular FormulaC23H18Cl2N2O5S
Molecular Weight505.38 g/mol
Exact Mass504.03
IUPAC Name5-chloro-2-[[3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1
InChIInChI=1S/C23H18Cl2N2O5S/c24-17-5-4-14-8-9-27(13-16(14)10-17)33(31,32)19-3-1-2-15(11-19)22(28)26-21-7-6-18(25)12-20(21)23(29)30/h1-7,10-12H,8-9,13H2,(H,26,28)(H,29,30)
InChIKeyOIBRXGCFFJNTAB-UHFFFAOYSA-N
XLogP4.69
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 54.69
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-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (CID 25263372) is 5-chloro-2-[[3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[3-[(7-chloro-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(Cl)cc3C2)c1.
What is the InChIKey of 5-chloro-2-[[3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The InChIKey is OIBRXGCFFJNTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O5S/c24-17-5-4-14-8-9-27(13-16(14)10-17)33(31,32)19-3-1-2-15(11-19)22(28)26-21-7-6-18(25)12-20(21)23(29)30/h1-7,10-12H,8-9,13H2,(H,26,28)(H,29,30).
What are the key properties of 5-chloro-2-[[3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
5-chloro-2-[[3-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid has a molecular weight of 505.38 g/mol, XLogP of 4.69, 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-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 25263372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).