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

C24H21ClN2O6S — CID 25263366

IUPAC5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESCOc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIInChI=1S/C24H21ClN2O6S/c1-33-22-7-3-5-16-14-27(11-10-19(16)22)34(31,32)18-6-2-4-15(12-18)23(28)26-21-9-8-17(25)13-20(21)24(29)30/h2-9,12-13H,10-11,14H2,1H3,(H,26,28)(H,29,30)
InChIKeyVSJKLRGRUBVDOK-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.05
Rot. Bonds6

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

5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (PubChem CID 25263366) has the molecular formula C24H21ClN2O6S and a molecular weight of 500.96 g/mol. Its IUPAC name is 5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
PubChem CID25263366
Molecular FormulaC24H21ClN2O6S
Molecular Weight500.96 g/mol
Exact Mass500.08
IUPAC Name5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESCOc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIInChI=1S/C24H21ClN2O6S/c1-33-22-7-3-5-16-14-27(11-10-19(16)22)34(31,32)18-6-2-4-15(12-18)23(28)26-21-9-8-17(25)13-20(21)24(29)30/h2-9,12-13H,10-11,14H2,1H3,(H,26,28)(H,29,30)
InChIKeyVSJKLRGRUBVDOK-UHFFFAOYSA-N
XLogP4.05
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (CID 25263366) is 5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid is COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2.
What is the InChIKey of 5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The InChIKey is VSJKLRGRUBVDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6S/c1-33-22-7-3-5-16-14-27(11-10-19(16)22)34(31,32)18-6-2-4-15(12-18)23(28)26-21-9-8-17(25)13-20(21)24(29)30/h2-9,12-13H,10-11,14H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid has a molecular weight of 500.96 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 25263366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).