2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid

C23H19FN2O5S — CID 25263362

IUPAC2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid
SMILESO=C(Nc1ccc(F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H19FN2O5S/c24-18-8-9-21(20(13-18)23(28)29)25-22(27)16-6-3-7-19(12-16)32(30,31)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13H,10-11,14H2,(H,25,27)(H,28,29)
InChIKeyBZYLNONMQIRLBA-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.52
Rot. Bonds5

About 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid

2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid (PubChem CID 25263362) has the molecular formula C23H19FN2O5S and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid
PubChem CID25263362
Molecular FormulaC23H19FN2O5S
Molecular Weight454.48 g/mol
Exact Mass454.10
IUPAC Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid
SMILESO=C(Nc1ccc(F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H19FN2O5S/c24-18-8-9-21(20(13-18)23(28)29)25-22(27)16-6-3-7-19(12-16)32(30,31)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13H,10-11,14H2,(H,25,27)(H,28,29)
InChIKeyBZYLNONMQIRLBA-UHFFFAOYSA-N
XLogP3.52
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid (CID 25263362) is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid is O=C(Nc1ccc(F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid?
The InChIKey is BZYLNONMQIRLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O5S/c24-18-8-9-21(20(13-18)23(28)29)25-22(27)16-6-3-7-19(12-16)32(30,31)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13H,10-11,14H2,(H,25,27)(H,28,29).
What are the key properties of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid?
2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid has a molecular weight of 454.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 25263362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).