N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide

C22H24F3N3O3S — CID 31293430

IUPACN-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H24F3N3O3S/c1-32(30,31)26-20-9-4-17(5-10-20)6-11-21(29)28-14-12-27(13-15-28)16-18-2-7-19(8-3-18)22(23,24)25/h2-11,26H,12-16H2,1H3/b11-6+
InChIKeyPQIQRPFMBVYZLJ-IZZDOVSWSA-N
MW467.51 g/mol
LogP3.43
Rot. Bonds6

About N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide

N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide (PubChem CID 31293430) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
PubChem CID31293430
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC NameN-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H24F3N3O3S/c1-32(30,31)26-20-9-4-17(5-10-20)6-11-21(29)28-14-12-27(13-15-28)16-18-2-7-19(8-3-18)22(23,24)25/h2-11,26H,12-16H2,1H3/b11-6+
InChIKeyPQIQRPFMBVYZLJ-IZZDOVSWSA-N
XLogP3.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 37280085
N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 51650371
N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 18149857
N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 46557565
N-ethyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39569178
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31730051
N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 37090399
(E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329525
(E)-3-(4-methoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9021218
2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55546303
N-benzyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 30457276

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide (CID 31293430) is N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
The InChIKey is PQIQRPFMBVYZLJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-32(30,31)26-20-9-4-17(5-10-20)6-11-21(29)28-14-12-27(13-15-28)16-18-2-7-19(8-3-18)22(23,24)25/h2-11,26H,12-16H2,1H3/b11-6+.
What are the key properties of N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide?
N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 467.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 31293430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).