2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid

C25H21ClN2O8S — CID 25263369

IUPAC2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid
SMILESO=C(O)COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIInChI=1S/C25H21ClN2O8S/c26-17-7-8-21(20(12-17)25(32)33)27-24(31)15-3-1-5-18(11-15)37(34,35)28-10-9-19-16(13-28)4-2-6-22(19)36-14-23(29)30/h1-8,11-12H,9-10,13-14H2,(H,27,31)(H,29,30)(H,32,33)
InChIKeyNIPHPZHHUCNETC-UHFFFAOYSA-N
MW544.97 g/mol
LogP3.50
Rot. Bonds8

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

2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid (PubChem CID 25263369) has the molecular formula C25H21ClN2O8S and a molecular weight of 544.97 g/mol. Its IUPAC name is 2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid
PubChem CID25263369
Molecular FormulaC25H21ClN2O8S
Molecular Weight544.97 g/mol
Exact Mass544.07
IUPAC Name2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid
SMILESO=C(O)COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIInChI=1S/C25H21ClN2O8S/c26-17-7-8-21(20(12-17)25(32)33)27-24(31)15-3-1-5-18(11-15)37(34,35)28-10-9-19-16(13-28)4-2-6-22(19)36-14-23(29)30/h1-8,11-12H,9-10,13-14H2,(H,27,31)(H,29,30)(H,32,33)
InChIKeyNIPHPZHHUCNETC-UHFFFAOYSA-N
XLogP3.50
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.97
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid (CID 25263369) is 2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid is O=C(O)COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2.
What is the InChIKey of 2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid?
The InChIKey is NIPHPZHHUCNETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O8S/c26-17-7-8-21(20(12-17)25(32)33)27-24(31)15-3-1-5-18(11-15)37(34,35)28-10-9-19-16(13-28)4-2-6-22(19)36-14-23(29)30/h1-8,11-12H,9-10,13-14H2,(H,27,31)(H,29,30)(H,32,33).
What are the key properties of 2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid?
2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid has a molecular weight of 544.97 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoyl]amino]-5-chlorobenzoic acid is sourced from PubChem (CID 25263369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).