(E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C19H21ClN2O3S2 — CID 60591834

IUPAC(E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)c(C)s1
InChIInChI=1S/C19H21ClN2O3S2/c1-14-13-18(15(2)26-14)27(24,25)22-11-9-21(10-12-22)19(23)8-5-16-3-6-17(20)7-4-16/h3-8,13H,9-12H2,1-2H3/b8-5+
InChIKeyQWPNSJSJLVGNKG-VMPITWQZSA-N
MW424.98 g/mol
LogP3.56
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 60591834) has the molecular formula C19H21ClN2O3S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID60591834
Molecular FormulaC19H21ClN2O3S2
Molecular Weight424.98 g/mol
Exact Mass424.07
IUPAC Name(E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)c(C)s1
InChIInChI=1S/C19H21ClN2O3S2/c1-14-13-18(15(2)26-14)27(24,25)22-11-9-21(10-12-22)19(23)8-5-16-3-6-17(20)7-4-16/h3-8,13H,9-12H2,1-2H3/b8-5+
InChIKeyQWPNSJSJLVGNKG-VMPITWQZSA-N
XLogP3.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one 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)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 60592003
(E)-3-(4-chlorophenyl)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 27676791
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 6214204
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 24608160
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 85457947
(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 97353958
[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone
CID 154879885
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8925260
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9428236

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 60591834) is (E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1cc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)c(C)s1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is QWPNSJSJLVGNKG-VMPITWQZSA-N. The full InChI is InChI=1S/C19H21ClN2O3S2/c1-14-13-18(15(2)26-14)27(24,25)22-11-9-21(10-12-22)19(23)8-5-16-3-6-17(20)7-4-16/h3-8,13H,9-12H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 424.98 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 60591834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).