5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid

C24H21ClN2O6S — CID 25263370

IUPAC5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESCOc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIInChI=1S/C24H21ClN2O6S/c1-33-19-7-5-17-14-27(10-9-15(17)11-19)34(31,32)20-4-2-3-16(12-20)23(28)26-22-8-6-18(25)13-21(22)24(29)30/h2-8,11-13H,9-10,14H2,1H3,(H,26,28)(H,29,30)
InChIKeyFYIPIRTZBJMPOQ-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.05
Rot. Bonds6

About 5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid

5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (PubChem CID 25263370) has the molecular formula C24H21ClN2O6S and a molecular weight of 500.96 g/mol. Its IUPAC name is 5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
PubChem CID25263370
Molecular FormulaC24H21ClN2O6S
Molecular Weight500.96 g/mol
Exact Mass500.08
IUPAC Name5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid
SMILESCOc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIInChI=1S/C24H21ClN2O6S/c1-33-19-7-5-17-14-27(10-9-15(17)11-19)34(31,32)20-4-2-3-16(12-20)23(28)26-22-8-6-18(25)13-21(22)24(29)30/h2-8,11-13H,9-10,14H2,1H3,(H,26,28)(H,29,30)
InChIKeyFYIPIRTZBJMPOQ-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

Analyze 5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

Anthranilic acid deriv., 4
CID 25263360
Anthranilic acid deriv., 11
CID 25263366
Anthranilic acid deriv., 12
CID 25263367
Anthranilic acid deriv., 13
CID 25263368
Anthranilic acid deriv., 14
CID 25263369
Anthranilic acid deriv., 16
CID 25263371
Anthranilic acid deriv., 17
CID 25263372
methyl 2-({N-(4-chlorophenyl)-N-[(4-methoxyphenyl)sulfonyl]glycyl}amino)benzoate
CID 1319935
2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
CID 122188625
2-Chloro-9-methoxy-5-(4-methylphenyl)sulfonylphenanthridin-6-one
CID 135058803
N-(4-chloro-3-fluorophenyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzamide
CID 60475668
2-[3-[[4-Chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid
CID 10206691

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid (CID 25263370) is 5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid is COc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2.
What is the InChIKey of 5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
The InChIKey is FYIPIRTZBJMPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6S/c1-33-19-7-5-17-14-27(10-9-15(17)11-19)34(31,32)20-4-2-3-16(12-20)23(28)26-22-8-6-18(25)13-21(22)24(29)30/h2-8,11-13H,9-10,14H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 5-chloro-2-[[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid?
5-chloro-2-[[3-[(6-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-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 25263370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).