(E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide

C21H23Cl2N3O3S — CID 108759167

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C21H23Cl2N3O3S/c1-25-10-12-26(13-11-25)30(28,29)18-6-2-17(3-7-18)15-24-21(27)9-5-16-4-8-19(22)20(23)14-16/h2-9,14H,10-13,15H2,1H3,(H,24,27)/b9-5+
InChIKeyGWNJKBIQYUHKIR-WEVVVXLNSA-N
MW468.41 g/mol
LogP3.26
Rot. Bonds6

About (E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide (PubChem CID 108759167) has the molecular formula C21H23Cl2N3O3S and a molecular weight of 468.41 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
PubChem CID108759167
Molecular FormulaC21H23Cl2N3O3S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C21H23Cl2N3O3S/c1-25-10-12-26(13-11-25)30(28,29)18-6-2-17(3-7-18)15-24-21(27)9-5-16-4-8-19(22)20(23)14-16/h2-9,14H,10-13,15H2,1H3,(H,24,27)/b9-5+
InChIKeyGWNJKBIQYUHKIR-WEVVVXLNSA-N
XLogP3.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide (CID 108759167) is (E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide is CN1CCN(S(=O)(=O)c2ccc(CNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
The InChIKey is GWNJKBIQYUHKIR-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3S/c1-25-10-12-26(13-11-25)30(28,29)18-6-2-17(3-7-18)15-24-21(27)9-5-16-4-8-19(22)20(23)14-16/h2-9,14H,10-13,15H2,1H3,(H,24,27)/b9-5+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide has a molecular weight of 468.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 108759167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).