(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide

C19H21N3O4S2 — CID 9496389

IUPAC(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H21N3O4S2/c23-17(9-8-16-5-2-1-3-6-16)20-15-18(24)21-10-12-22(13-11-21)28(25,26)19-7-4-14-27-19/h1-9,14H,10-13,15H2,(H,20,23)/b9-8+
InChIKeyXKFVSCLZMMUZKB-CMDGGOBGSA-N
MW419.53 g/mol
LogP1.41
Rot. Bonds6

About (E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide

(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide (PubChem CID 9496389) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide
PubChem CID9496389
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H21N3O4S2/c23-17(9-8-16-5-2-1-3-6-16)20-15-18(24)21-10-12-22(13-11-21)28(25,26)19-7-4-14-27-19/h1-9,14H,10-13,15H2,(H,20,23)/b9-8+
InChIKeyXKFVSCLZMMUZKB-CMDGGOBGSA-N
XLogP1.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55636558
N-[(1R)-3-oxo-1-phenyl-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propyl]acetamide
CID 8924431
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083
1-[(E)-3-phenylprop-2-enyl]-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 6603683
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761320
(E)-N-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 55528226
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 112991880
2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19485695
N-[4-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]phenyl]thiophene-2-sulfonamide
CID 6187731
1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19502329
(E)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9155049

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide (CID 9496389) is (E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide?
The InChIKey is XKFVSCLZMMUZKB-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c23-17(9-8-16-5-2-1-3-6-16)20-15-18(24)21-10-12-22(13-11-21)28(25,26)19-7-4-14-27-19/h1-9,14H,10-13,15H2,(H,20,23)/b9-8+.
What are the key properties of (E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide has a molecular weight of 419.53 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9496389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).