N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

C21H23N3O4S — CID 52938799

IUPACN-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3O4S/c1-2-20(25)22-18-9-6-10-19(16-18)29(27,28)24-13-11-23(12-14-24)21(26)15-17-7-4-3-5-8-17/h2-10,16H,1,11-15H2,(H,22,25)
InChIKeyXLTWCLCDKUOXHH-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.89
Rot. Bonds6

About N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 52938799) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID52938799
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3O4S/c1-2-20(25)22-18-9-6-10-19(16-18)29(27,28)24-13-11-23(12-14-24)21(26)15-17-7-4-3-5-8-17/h2-10,16H,1,11-15H2,(H,22,25)
InChIKeyXLTWCLCDKUOXHH-UHFFFAOYSA-N
XLogP1.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.89
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-[3-(4-phenylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 52938168
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938044
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804141
N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide
CID 154870943
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-2-phenylacetamide
CID 17487848
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide
CID 9340890
2-anilino-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678883

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 52938799) is N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is XLTWCLCDKUOXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-20(25)22-18-9-6-10-19(16-18)29(27,28)24-13-11-23(12-14-24)21(26)15-17-7-4-3-5-8-17/h2-10,16H,1,11-15H2,(H,22,25).
What are the key properties of N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 52938799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).