[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

C24H29N3O6S — CID 46822567

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C24H29N3O6S/c1-16-9-11-27(12-10-16)34(31,32)21-14-20(13-17(2)18(21)3)24(30)33-15-22(28)25-26-23(29)19-7-5-4-6-8-19/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyUVPWNTSVJASALY-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.34
Rot. Bonds6

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 46822567) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID46822567
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C24H29N3O6S/c1-16-9-11-27(12-10-16)34(31,32)21-14-20(13-17(2)18(21)3)24(30)33-15-22(28)25-26-23(29)19-7-5-4-6-8-19/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyUVPWNTSVJASALY-UHFFFAOYSA-N
XLogP2.34
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822544
[2-(2-acetylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822521
(2-amino-2-oxoethyl) 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577234
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46609115
[2-(3-fluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577417
[2-(2,4-difluoroanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822557
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577632
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 17466177
N-(2-hydroxyethyl)-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 78816617
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29169317
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822599
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 46822567) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is Cc1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is UVPWNTSVJASALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-16-9-11-27(12-10-16)34(31,32)21-14-20(13-17(2)18(21)3)24(30)33-15-22(28)25-26-23(29)19-7-5-4-6-8-19/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 487.58 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 46822567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).