4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid

C22H25N3O5S — CID 3979456

IUPAC4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid
SMILESO=C(O)CCC(=NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C22H25N3O5S/c26-21(27)13-12-20(17-8-3-1-4-9-17)23-24-22(28)18-10-7-11-19(16-18)31(29,30)25-14-5-2-6-15-25/h1,3-4,7-11,16H,2,5-6,12-15H2,(H,24,28)(H,26,27)
InChIKeyZOBWWXCAAXOJSD-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.86
Rot. Bonds8

About 4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid

4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid (PubChem CID 3979456) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid.

Molecular Properties

Compound Name4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid
PubChem CID3979456
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid
SMILESO=C(O)CCC(=NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIInChI=1S/C22H25N3O5S/c26-21(27)13-12-20(17-8-3-1-4-9-17)23-24-22(28)18-10-7-11-19(16-18)31(29,30)25-14-5-2-6-15-25/h1,3-4,7-11,16H,2,5-6,12-15H2,(H,24,28)(H,26,27)
InChIKeyZOBWWXCAAXOJSD-UHFFFAOYSA-N
XLogP2.86
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid?
The IUPAC name of 4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid (CID 3979456) is 4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid.
What is the SMILES notation for 4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid?
The canonical SMILES for 4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid is O=C(O)CCC(=NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1.
What is the InChIKey of 4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid?
The InChIKey is ZOBWWXCAAXOJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c26-21(27)13-12-20(17-8-3-1-4-9-17)23-24-22(28)18-10-7-11-19(16-18)31(29,30)25-14-5-2-6-15-25/h1,3-4,7-11,16H,2,5-6,12-15H2,(H,24,28)(H,26,27).
What are the key properties of 4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid?
4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid has a molecular weight of 443.53 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid is sourced from PubChem (CID 3979456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).