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

C24H19F3N2O5S — CID 25263363

IUPAC2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H19F3N2O5S/c25-24(26,27)18-8-9-21(20(13-18)23(31)32)28-22(30)16-6-3-7-19(12-16)35(33,34)29-11-10-15-4-1-2-5-17(15)14-29/h1-9,12-13H,10-11,14H2,(H,28,30)(H,31,32)
InChIKeyBUDAGVDXUKCPGF-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.40
Rot. Bonds5

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

2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 25263363) has the molecular formula C24H19F3N2O5S and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID25263363
Molecular FormulaC24H19F3N2O5S
Molecular Weight504.49 g/mol
Exact Mass504.10
IUPAC Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H19F3N2O5S/c25-24(26,27)18-8-9-21(20(13-18)23(31)32)28-22(30)16-6-3-7-19(12-16)35(33,34)29-11-10-15-4-1-2-5-17(15)14-29/h1-9,12-13H,10-11,14H2,(H,28,30)(H,31,32)
InChIKeyBUDAGVDXUKCPGF-UHFFFAOYSA-N
XLogP4.40
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
Anthranilic Acid Sulfonamide, 23c
CID 11496773
Anthranilic Acid Sulfonamide, 10p
CID 11503764
Anthranilic Acid Sulfonamide, 10u
CID 11511667
Anthranilic Acid Sulfonamide, 10f
CID 11518243
Anthranilic Acid Sulfonamide, 14d
CID 11533183
Anthranilic Acid Sulfonamide, 10g
CID 11533642
Anthranilic Acid Sulfonamide, 15f
CID 11555354
Anthranilic Acid Sulfonamide, 10a
CID 11575296
Anthranilic Acid Sulfonamide, 13f
CID 11576158
Anthranilic Acid Sulfonamide, 23d
CID 11576736
Anthranilic Acid Sulfonamide, 10e
CID 11577513

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid (CID 25263363) is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid is O=C(Nc1ccc(C(F)(F)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-(trifluoromethyl)benzoic acid?
The InChIKey is BUDAGVDXUKCPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O5S/c25-24(26,27)18-8-9-21(20(13-18)23(31)32)28-22(30)16-6-3-7-19(12-16)35(33,34)29-11-10-15-4-1-2-5-17(15)14-29/h1-9,12-13H,10-11,14H2,(H,28,30)(H,31,32).
What are the key properties of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid?
2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 504.49 g/mol, XLogP of 4.40, 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-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 25263363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).