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

C23H19BrN2O5S — CID 25263361

IUPAC5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H19BrN2O5S/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)
InChIKeyBUSSTZHQFNNSKW-UHFFFAOYSA-N
MW515.39 g/mol
LogP4.15
Rot. Bonds5

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

5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid (PubChem CID 25263361) has the molecular formula C23H19BrN2O5S and a molecular weight of 515.39 g/mol. Its IUPAC name is 5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid
PubChem CID25263361
Molecular FormulaC23H19BrN2O5S
Molecular Weight515.39 g/mol
Exact Mass514.02
IUPAC Name5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H19BrN2O5S/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)
InChIKeyBUSSTZHQFNNSKW-UHFFFAOYSA-N
XLogP4.15
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid (CID 25263361) is 5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid is O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
The InChIKey is BUSSTZHQFNNSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O5S/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 5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid?
5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid has a molecular weight of 515.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 25263361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).