4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide

C21H22F3N3O5S — CID 38258813

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O5S/c22-21(23,24)32-17-6-4-5-16(15-17)25-19(28)9-10-20(29)26-11-13-27(14-12-26)33(30,31)18-7-2-1-3-8-18/h1-8,15H,9-14H2,(H,25,28)
InChIKeyGDOITZWORQYEFT-UHFFFAOYSA-N
MW485.48 g/mol
LogP2.84
Rot. Bonds7

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide (PubChem CID 38258813) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide
PubChem CID38258813
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O5S/c22-21(23,24)32-17-6-4-5-16(15-17)25-19(28)9-10-20(29)26-11-13-27(14-12-26)33(30,31)18-7-2-1-3-8-18/h1-8,15H,9-14H2,(H,25,28)
InChIKeyGDOITZWORQYEFT-UHFFFAOYSA-N
XLogP2.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3,4-dichlorophenyl)-4-oxobutanamide
CID 26577423
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide
CID 55632599
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N'-[3-(trifluoromethyl)phenyl]butanehydrazide
CID 55509069
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(2-oxoimidazolidin-1-yl)phenyl]butanamide
CID 55778710
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-oxobutanamide
CID 46476766
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 51515803
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide
CID 55508158
3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 24559859
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 26589786
5-oxo-5-[3-(trifluoromethoxy)anilino]pentanoic acid
CID 43420046
2-(2,2,2-trifluoroethylamino)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 78924197

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide (CID 38258813) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide is O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is GDOITZWORQYEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S/c22-21(23,24)32-17-6-4-5-16(15-17)25-19(28)9-10-20(29)26-11-13-27(14-12-26)33(30,31)18-7-2-1-3-8-18/h1-8,15H,9-14H2,(H,25,28).
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 485.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 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-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 38258813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).