(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide

C22H20Cl4N2O2S — CID 44563480

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCSCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl4N2O2S/c23-17-5-1-15(13-19(17)25)3-7-21(29)27-9-11-31-12-10-28-22(30)8-4-16-2-6-18(24)20(26)14-16/h1-8,13-14H,9-12H2,(H,27,29)(H,28,30)/b7-3+,8-4+
InChIKeyZTQGUZMRJMYXNB-FCXRPNKRSA-N
MW518.29 g/mol
LogP5.99
Rot. Bonds10

About (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide (PubChem CID 44563480) has the molecular formula C22H20Cl4N2O2S and a molecular weight of 518.29 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide
PubChem CID44563480
Molecular FormulaC22H20Cl4N2O2S
Molecular Weight518.29 g/mol
Exact Mass516.00
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCSCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl4N2O2S/c23-17-5-1-15(13-19(17)25)3-7-21(29)27-9-11-31-12-10-28-22(30)8-4-16-2-6-18(24)20(26)14-16/h1-8,13-14H,9-12H2,(H,27,29)(H,28,30)/b7-3+,8-4+
InChIKeyZTQGUZMRJMYXNB-FCXRPNKRSA-N
XLogP5.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.29
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-{2-[(4-methylphenyl)thio]ethyl}acrylamide
CID 2178457
(2E,2''E)-N,N''-Butane-1,4-diylbis[3-(3,4-dichlorophenyl)-acrylamide]
CID 6063194
(E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide
CID 25141413
(E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide
CID 44533705
(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 44533710
(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide
CID 44533716
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44534198
(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]ethyl]prop-2-enamide
CID 44563460
(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfinyl]ethyl]prop-2-enamide
CID 44563481
2-{[(2-Chlorophenyl)methyl]sulfanyl}-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3567689
3-(4-chlorophenyl)-N-[2-(phenylthio)ethyl]acrylamide
CID 2174683
3-(4-chlorophenyl)-N-{2-[(4-methylbenzyl)thio]ethyl}acrylamide
CID 2176635

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide (CID 44563480) is (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCSCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide?
The InChIKey is ZTQGUZMRJMYXNB-FCXRPNKRSA-N. The full InChI is InChI=1S/C22H20Cl4N2O2S/c23-17-5-1-15(13-19(17)25)3-7-21(29)27-9-11-31-12-10-28-22(30)8-4-16-2-6-18(24)20(26)14-16/h1-8,13-14H,9-12H2,(H,27,29)(H,28,30)/b7-3+,8-4+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide has a molecular weight of 518.29 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfanyl]ethyl]prop-2-enamide is sourced from PubChem (CID 44563480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).