2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C24H20N4O6S — CID 56959578

IUPAC2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H20N4O6S/c29-22(16-6-2-1-3-7-16)25-17-10-12-18(13-11-17)35(33,34)21(24(31)32)14-15-28-23(30)19-8-4-5-9-20(19)26-27-28/h1-13,21H,14-15H2,(H,25,29)(H,31,32)
InChIKeyPUUPFMUQFLGZPK-UHFFFAOYSA-N
MW492.51 g/mol
LogP2.36
Rot. Bonds8

About 2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56959578) has the molecular formula C24H20N4O6S and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56959578
Molecular FormulaC24H20N4O6S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC Name2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H20N4O6S/c29-22(16-6-2-1-3-7-16)25-17-10-12-18(13-11-17)35(33,34)21(24(31)32)14-15-28-23(30)19-8-4-5-9-20(19)26-27-28/h1-13,21H,14-15H2,(H,25,29)(H,31,32)
InChIKeyPUUPFMUQFLGZPK-UHFFFAOYSA-N
XLogP2.36
TPSA148.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56959578) is 2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(Nc1ccc(S(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is PUUPFMUQFLGZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6S/c29-22(16-6-2-1-3-7-16)25-17-10-12-18(13-11-17)35(33,34)21(24(31)32)14-15-28-23(30)19-8-4-5-9-20(19)26-27-28/h1-13,21H,14-15H2,(H,25,29)(H,31,32).
What are the key properties of 2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 492.51 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56959578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).