4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid

C22H19BrN4O6S — CID 10119932

IUPAC4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid
SMILESNS(=O)(=O)c1ccccc1-c1ccc(C(=O)NC(CC(=O)Nc2ccc(Br)cn2)C(=O)O)cc1
InChIInChI=1S/C22H19BrN4O6S/c23-15-9-10-19(25-12-15)27-20(28)11-17(22(30)31)26-21(29)14-7-5-13(6-8-14)16-3-1-2-4-18(16)34(24,32)33/h1-10,12,17H,11H2,(H,26,29)(H,30,31)(H2,24,32,33)(H,25,27,28)
InChIKeyLKUKBINHHSMFOX-UHFFFAOYSA-N
MW547.39 g/mol
LogP2.37
Rot. Bonds8

About 4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid

4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid (PubChem CID 10119932) has the molecular formula C22H19BrN4O6S and a molecular weight of 547.39 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid
PubChem CID10119932
Molecular FormulaC22H19BrN4O6S
Molecular Weight547.39 g/mol
Exact Mass546.02
IUPAC Name4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid
SMILESNS(=O)(=O)c1ccccc1-c1ccc(C(=O)NC(CC(=O)Nc2ccc(Br)cn2)C(=O)O)cc1
InChIInChI=1S/C22H19BrN4O6S/c23-15-9-10-19(25-12-15)27-20(28)11-17(22(30)31)26-21(29)14-7-5-13(6-8-14)16-3-1-2-4-18(16)34(24,32)33/h1-10,12,17H,11H2,(H,26,29)(H,30,31)(H2,24,32,33)(H,25,27,28)
InChIKeyLKUKBINHHSMFOX-UHFFFAOYSA-N
XLogP2.37
TPSA168.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.39
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid (CID 10119932) is 4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid is NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NC(CC(=O)Nc2ccc(Br)cn2)C(=O)O)cc1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid?
The InChIKey is LKUKBINHHSMFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O6S/c23-15-9-10-19(25-12-15)27-20(28)11-17(22(30)31)26-21(29)14-7-5-13(6-8-14)16-3-1-2-4-18(16)34(24,32)33/h1-10,12,17H,11H2,(H,26,29)(H,30,31)(H2,24,32,33)(H,25,27,28).
What are the key properties of 4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid?
4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid has a molecular weight of 547.39 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 10119932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).