(E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate

C21H22ClN2O8S2- — CID 2445207

IUPAC(E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC
InChIInChI=1S/C21H23ClN2O8S2/c1-31-18-13-15(3-8-20(25)26)14-19(21(18)32-2)34(29,30)24-11-9-23(10-12-24)33(27,28)17-6-4-16(22)5-7-17/h3-8,13-14H,9-12H2,1-2H3,(H,25,26)/p-1/b8-3+
InChIKeyZRCKWXFRFFYPDE-FPYGCLRLSA-M
MW530.00 g/mol
LogP0.82
Rot. Bonds8

About (E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate

(E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate (PubChem CID 2445207) has the molecular formula C21H22ClN2O8S2- and a molecular weight of 530.00 g/mol. Its IUPAC name is (E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate
PubChem CID2445207
Molecular FormulaC21H22ClN2O8S2-
Molecular Weight530.00 g/mol
Exact Mass529.05
IUPAC Name(E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC
InChIInChI=1S/C21H23ClN2O8S2/c1-31-18-13-15(3-8-20(25)26)14-19(21(18)32-2)34(29,30)24-11-9-23(10-12-24)33(27,28)17-6-4-16(22)5-7-17/h3-8,13-14H,9-12H2,1-2H3,(H,25,26)/p-1/b8-3+
InChIKeyZRCKWXFRFFYPDE-FPYGCLRLSA-M
XLogP0.82
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate 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

methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
CID 47081365
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 1336428
(4-chlorophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667182
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
(E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid
CID 2445224
(E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 26381450
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2330677
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26054588
4-[[5-[(E)-2-carboxylatoethenyl]-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 6200513
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate (CID 2445207) is (E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1OC.
What is the InChIKey of (E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate?
The InChIKey is ZRCKWXFRFFYPDE-FPYGCLRLSA-M. The full InChI is InChI=1S/C21H23ClN2O8S2/c1-31-18-13-15(3-8-20(25)26)14-19(21(18)32-2)34(29,30)24-11-9-23(10-12-24)33(27,28)17-6-4-16(22)5-7-17/h3-8,13-14H,9-12H2,1-2H3,(H,25,26)/p-1/b8-3+.
What are the key properties of (E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate?
(E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate has a molecular weight of 530.00 g/mol, XLogP of 0.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 2445207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).