5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid

C24H20Cl2N2O5S — CID 25263373

IUPAC5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESCc1c(Cl)ccc2c1CN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)CC2
InChIInChI=1S/C24H20Cl2N2O5S/c1-14-20-13-28(10-9-15(20)5-7-21(14)26)34(32,33)18-4-2-3-16(11-18)23(29)27-22-8-6-17(25)12-19(22)24(30)31/h2-8,11-12H,9-10,13H2,1H3,(H,27,29)(H,30,31)
InChIKeyXGTAJDCAGLGDJI-UHFFFAOYSA-N
MW519.41 g/mol
LogP5.00
Rot. Bonds5

About 5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid

5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (PubChem CID 25263373) has the molecular formula C24H20Cl2N2O5S and a molecular weight of 519.41 g/mol. Its IUPAC name is 5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
PubChem CID25263373
Molecular FormulaC24H20Cl2N2O5S
Molecular Weight519.41 g/mol
Exact Mass518.05
IUPAC Name5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESCc1c(Cl)ccc2c1CN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)CC2
InChIInChI=1S/C24H20Cl2N2O5S/c1-14-20-13-28(10-9-15(20)5-7-21(14)26)34(32,33)18-4-2-3-16(11-18)23(29)27-22-8-6-17(25)12-19(22)24(30)31/h2-8,11-12H,9-10,13H2,1H3,(H,27,29)(H,30,31)
InChIKeyXGTAJDCAGLGDJI-UHFFFAOYSA-N
XLogP5.00
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 55.00
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-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (CID 25263373) is 5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid is Cc1c(Cl)ccc2c1CN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)CC2.
What is the InChIKey of 5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The InChIKey is XGTAJDCAGLGDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O5S/c1-14-20-13-28(10-9-15(20)5-7-21(14)26)34(32,33)18-4-2-3-16(11-18)23(29)27-22-8-6-17(25)12-19(22)24(30)31/h2-8,11-12H,9-10,13H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
5-chloro-2-[[3-[(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid has a molecular weight of 519.41 g/mol, XLogP of 5.00, 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-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 25263373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).