(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide

C20H21N3O4S — CID 9340890

IUPAC(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide
SMILESO=C(/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C20H21N3O4S/c24-19(21-17-7-3-1-4-8-17)11-12-20(25)22-13-15-23(16-14-22)28(26,27)18-9-5-2-6-10-18/h1-12H,13-16H2,(H,21,24)/b12-11+
InChIKeyFEZINRMRRTYLDG-VAWYXSNFSA-N
MW399.47 g/mol
LogP1.71
Rot. Bonds5

About (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide

(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide (PubChem CID 9340890) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide
PubChem CID9340890
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide
SMILESO=C(/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C20H21N3O4S/c24-19(21-17-7-3-1-4-8-17)11-12-20(25)22-13-15-23(16-14-22)28(26,27)18-9-5-2-6-10-18/h1-12H,13-16H2,(H,21,24)/b12-11+
InChIKeyFEZINRMRRTYLDG-VAWYXSNFSA-N
XLogP1.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.71
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

(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(pyrimidin-2-ylmethyl)but-2-enamide
CID 167976175
4-morpholin-4-yl-4-oxo-N-(3-piperidin-1-ylsulfonylphenyl)but-2-enamide
CID 154772070
(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3-dihydroxypropoxy)-4-oxobut-2-enamide
CID 167787965
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid
CID 2265448
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
(Z)-4-(4-morpholin-4-ylsulfonylanilino)-4-oxobut-2-enoic acid
CID 2144801
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
N-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]benzamide
CID 46536984
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide?
The IUPAC name of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide (CID 9340890) is (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide.
What is the SMILES notation for (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide?
The canonical SMILES for (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide is O=C(/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1.
What is the InChIKey of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide?
The InChIKey is FEZINRMRRTYLDG-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-19(21-17-7-3-1-4-8-17)11-12-20(25)22-13-15-23(16-14-22)28(26,27)18-9-5-2-6-10-18/h1-12H,13-16H2,(H,21,24)/b12-11+.
What are the key properties of (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide?
(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide is sourced from PubChem (CID 9340890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).