4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide

C21H23F3N4O4S — CID 55509069

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N4O4S/c22-21(23,24)16-5-4-6-17(15-16)25-26-19(29)9-10-20(30)27-11-13-28(14-12-27)33(31,32)18-7-2-1-3-8-18/h1-8,15,25H,9-14H2,(H,26,29)
InChIKeyCHJCZHNFLFYUCV-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.46
Rot. Bonds7

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide

4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide (PubChem CID 55509069) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide
PubChem CID55509069
Molecular FormulaC21H23F3N4O4S
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N4O4S/c22-21(23,24)16-5-4-6-17(15-16)25-26-19(29)9-10-20(30)27-11-13-28(14-12-27)33(31,32)18-7-2-1-3-8-18/h1-8,15,25H,9-14H2,(H,26,29)
InChIKeyCHJCZHNFLFYUCV-UHFFFAOYSA-N
XLogP2.46
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55339531
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 38258813
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-2-phenylacetamide
CID 17487848
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
2-(2-chlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 52897146
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3,4-dichlorophenyl)-4-oxobutanamide
CID 26577423
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
CID 2544511
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 26675509
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide
CID 55632599
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(2-oxoimidazolidin-1-yl)phenyl]butanamide
CID 55778710
3-methyl-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]benzamide
CID 26870185

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide (CID 55509069) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide is O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NNc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide?
The InChIKey is CHJCZHNFLFYUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c22-21(23,24)16-5-4-6-17(15-16)25-26-19(29)9-10-20(30)27-11-13-28(14-12-27)33(31,32)18-7-2-1-3-8-18/h1-8,15,25H,9-14H2,(H,26,29).
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide has a molecular weight of 484.50 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide is sourced from PubChem (CID 55509069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).