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

C21H24ClN3O3S — CID 108759154

IUPAC(E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CNC(=O)/C=C/c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C21H24ClN3O3S/c1-24-11-13-25(14-12-24)29(27,28)20-8-5-18(6-9-20)16-23-21(26)10-7-17-3-2-4-19(22)15-17/h2-10,15H,11-14,16H2,1H3,(H,23,26)/b10-7+
InChIKeyUIWFFKHFCPLKNQ-JXMROGBWSA-N
MW433.96 g/mol
LogP2.61
Rot. Bonds6

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

(E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide (PubChem CID 108759154) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
PubChem CID108759154
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name(E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CNC(=O)/C=C/c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C21H24ClN3O3S/c1-24-11-13-25(14-12-24)29(27,28)20-8-5-18(6-9-20)16-23-21(26)10-7-17-3-2-4-19(22)15-17/h2-10,15H,11-14,16H2,1H3,(H,23,26)/b10-7+
InChIKeyUIWFFKHFCPLKNQ-JXMROGBWSA-N
XLogP2.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 52.61
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-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide (CID 108759154) is (E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide is CN1CCN(S(=O)(=O)c2ccc(CNC(=O)/C=C/c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
The InChIKey is UIWFFKHFCPLKNQ-JXMROGBWSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-24-11-13-25(14-12-24)29(27,28)20-8-5-18(6-9-20)16-23-21(26)10-7-17-3-2-4-19(22)15-17/h2-10,15H,11-14,16H2,1H3,(H,23,26)/b10-7+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide has a molecular weight of 433.96 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 108759154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).