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

C21H24ClN3O3S — CID 108759157

IUPAC(E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CNC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H24ClN3O3S/c1-24-12-14-25(15-13-24)29(27,28)20-9-4-18(5-10-20)16-23-21(26)11-6-17-2-7-19(22)8-3-17/h2-11H,12-16H2,1H3,(H,23,26)/b11-6+
InChIKeyAJNKXFASZRSRAS-IZZDOVSWSA-N
MW433.96 g/mol
LogP2.61
Rot. Bonds6

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

(E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide (PubChem CID 108759157) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
PubChem CID108759157
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CNC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H24ClN3O3S/c1-24-12-14-25(15-13-24)29(27,28)20-9-4-18(5-10-20)16-23-21(26)11-6-17-2-7-19(22)8-3-17/h2-11H,12-16H2,1H3,(H,23,26)/b11-6+
InChIKeyAJNKXFASZRSRAS-IZZDOVSWSA-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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Related Compounds

(2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide
CID 108736056
(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 108759256
(E)-N-[(4-chlorophenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 25296226
(E)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylprop-2-enamide
CID 30505444
(E)-3-(4-chlorophenyl)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]prop-2-enamide
CID 99970865
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
(E)-3-(4-chlorophenyl)-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 108759033
2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
CID 108736084
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
2,4-dichloro-N-[2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]-2-oxoethyl]benzamide
CID 108759133
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 55798240

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide (CID 108759157) is (E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide is CN1CCN(S(=O)(=O)c2ccc(CNC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
The InChIKey is AJNKXFASZRSRAS-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-24-12-14-25(15-13-24)29(27,28)20-9-4-18(5-10-20)16-23-21(26)11-6-17-2-7-19(22)8-3-17/h2-11H,12-16H2,1H3,(H,23,26)/b11-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide?
(E)-3-(4-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-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 108759157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).