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

C22H20Cl4N2O3S — CID 44563481

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

(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfinyl]ethyl]prop-2-enamide (PubChem CID 44563481) has the molecular formula C22H20Cl4N2O3S and a molecular weight of 534.29 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfinyl]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]ethylsulfinyl]ethyl]prop-2-enamide
• PubChem CID: 44563481
• Molecular Formula: C22H20Cl4N2O3S
• Molecular Weight: 534.29 g/mol
• Exact Mass: 531.99
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfinyl]ethyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCS(=O)CCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H20Cl4N2O3S/c23-17-5-1-15(13-19(17)25)3-7-21(29)27-9-11-32(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+
• InChIKey: CCSSNBFJSMIVSS-FCXRPNKRSA-N
• XLogP: 5.01
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.29
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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]ethylsulfinyl]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]ethylsulfinyl]ethyl]prop-2-enamide (CID 44563481) is (E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfinyl]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]ethylsulfinyl]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]ethylsulfinyl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCS(=O)CCNC(=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]ethylsulfinyl]ethyl]prop-2-enamide?

The InChIKey is CCSSNBFJSMIVSS-FCXRPNKRSA-N. The full InChI is InChI=1S/C22H20Cl4N2O3S/c23-17-5-1-15(13-19(17)25)3-7-21(29)27-9-11-32(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]ethylsulfinyl]ethyl]prop-2-enamide?

(E)-3-(3,4-dichlorophenyl)-N-[2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethylsulfinyl]ethyl]prop-2-enamide has a molecular weight of 534.29 g/mol, XLogP of 5.01, 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]ethylsulfinyl]ethyl]prop-2-enamide is sourced from PubChem (CID 44563481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).