1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide

C22H26FN3O4S — CID 26656689

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)Cc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C22H26FN3O4S/c1-15-3-8-20(13-16(15)2)31(29,30)26-11-9-18(10-12-26)22(28)25-24-21(27)14-17-4-6-19(23)7-5-17/h3-8,13,18H,9-12,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyOFJMOYLDFSPHQT-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.23
Rot. Bonds5

About 1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide

1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide (PubChem CID 26656689) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide
PubChem CID26656689
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)Cc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C22H26FN3O4S/c1-15-3-8-20(13-16(15)2)31(29,30)26-11-9-18(10-12-26)22(28)25-24-21(27)14-17-4-6-19(23)7-5-17/h3-8,13,18H,9-12,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyOFJMOYLDFSPHQT-UHFFFAOYSA-N
XLogP2.23
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28549809
N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17469505
1-(3,4-dimethylphenyl)sulfonyl-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide
CID 26893734
N-cyclopropyl-2-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]hydrazinyl]-2-oxoacetamide
CID 46462964
N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 55980411
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 26695745
1-(3,4-dimethylphenyl)sulfonyl-N-(2,4-dioxoimidazolidin-1-yl)piperidine-4-carboxamide
CID 32905464
1-(3,4-dimethylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 8759981
N-(2,6-dimethylphenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26894384
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46422068
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride
CID 119430619

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide (CID 26656689) is 1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)Cc3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide?
The InChIKey is OFJMOYLDFSPHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-15-3-8-20(13-16(15)2)31(29,30)26-11-9-18(10-12-26)22(28)25-24-21(27)14-17-4-6-19(23)7-5-17/h3-8,13,18H,9-12,14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide?
1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide has a molecular weight of 447.53 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide is sourced from PubChem (CID 26656689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).