(E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide

C18H18Cl2N2O3S — CID 38123668

IUPAC(E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O3S/c1-21-26(24,25)12-14-7-5-13(6-8-14)11-22-18(23)10-9-15-16(19)3-2-4-17(15)20/h2-10,21H,11-12H2,1H3,(H,22,23)/b10-9+
InChIKeyKPJYENUEXCUKDC-MDZDMXLPSA-N
MW413.33 g/mol
LogP3.37
Rot. Bonds7

About (E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 38123668) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID38123668
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name(E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O3S/c1-21-26(24,25)12-14-7-5-13(6-8-14)11-22-18(23)10-9-15-16(19)3-2-4-17(15)20/h2-10,21H,11-12H2,1H3,(H,22,23)/b10-9+
InChIKeyKPJYENUEXCUKDC-MDZDMXLPSA-N
XLogP3.37
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-dichlorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]prop-2-enamide
CID 46424777
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 34557638
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43388952
3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589365
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447
3-(2,6-dichlorophenyl)-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 77056235
(E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480917
(E)-3-(2,6-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 732568
(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 46461930
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111294507

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide (CID 38123668) is (E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide is CNS(=O)(=O)Cc1ccc(CNC(=O)/C=C/c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is KPJYENUEXCUKDC-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-21-26(24,25)12-14-7-5-13(6-8-14)11-22-18(23)10-9-15-16(19)3-2-4-17(15)20/h2-10,21H,11-12H2,1H3,(H,22,23)/b10-9+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 413.33 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 38123668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).