4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide

C22H28ClN3O3S2 — CID 17446583

IUPAC4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C22H28ClN3O3S2/c1-3-26(4-2)31(28,29)20-9-5-18(6-10-20)7-12-22(27)25-15-13-24(14-16-25)17-19-8-11-21(23)30-19/h5-12H,3-4,13-17H2,1-2H3/b12-7+
InChIKeyGENPXSUMJWWYPE-KPKJPENVSA-N
MW482.07 g/mol
LogP3.79
Rot. Bonds8

About 4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide

4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide (PubChem CID 17446583) has the molecular formula C22H28ClN3O3S2 and a molecular weight of 482.07 g/mol. Its IUPAC name is 4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
PubChem CID17446583
Molecular FormulaC22H28ClN3O3S2
Molecular Weight482.07 g/mol
Exact Mass481.13
IUPAC Name4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C22H28ClN3O3S2/c1-3-26(4-2)31(28,29)20-9-5-18(6-10-20)7-12-22(27)25-15-13-24(14-16-25)17-19-8-11-21(23)30-19/h5-12H,3-4,13-17H2,1-2H3/b12-7+
InChIKeyGENPXSUMJWWYPE-KPKJPENVSA-N
XLogP3.79
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.07
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 60954103
(E)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 39730721
4-[(E)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 7420193
N,N-diethyl-4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 55784142
(E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8624059
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 62854509
4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 31328097
4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 8892929
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 27841620
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(propylamino)ethanone
CID 60687899

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide (CID 17446583) is 4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1.
What is the InChIKey of 4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is GENPXSUMJWWYPE-KPKJPENVSA-N. The full InChI is InChI=1S/C22H28ClN3O3S2/c1-3-26(4-2)31(28,29)20-9-5-18(6-10-20)7-12-22(27)25-15-13-24(14-16-25)17-19-8-11-21(23)30-19/h5-12H,3-4,13-17H2,1-2H3/b12-7+.
What are the key properties of 4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide?
4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 482.07 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 17446583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).