(E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide

C18H18Cl2N2O3S — CID 24560290

IUPAC(E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H18Cl2N2O3S/c1-12(14-4-6-17(7-5-14)26(21,24)25)22(2)18(23)8-3-13-9-15(19)11-16(20)10-13/h3-12H,1-2H3,(H2,21,24,25)/b8-3+
InChIKeyFESKFAOXKQAQIT-FPYGCLRLSA-N
MW413.33 g/mol
LogP3.87
Rot. Bonds5

About (E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide

(E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 24560290) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID24560290
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name(E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H18Cl2N2O3S/c1-12(14-4-6-17(7-5-14)26(21,24)25)22(2)18(23)8-3-13-9-15(19)11-16(20)10-13/h3-12H,1-2H3,(H2,21,24,25)/b8-3+
InChIKeyFESKFAOXKQAQIT-FPYGCLRLSA-N
XLogP3.87
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 17480995
(E)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 55502649
(E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 46635557
3-chloro-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 46635500
(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 42946005
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 46635360
2-(4-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 55439516
(2E,4E)-N-methyl-N-[(1R)-1-(3-sulfamoylphenyl)ethyl]hexa-2,4-dienamide
CID 95333326
2-(4-chlorophenoxy)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51253861
N,2-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 47141179
3,5-dimethoxy-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 51253856
3-amino-N,2-dimethyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 119689419

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide (CID 24560290) is (E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide is CC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)/C=C/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is FESKFAOXKQAQIT-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-12(14-4-6-17(7-5-14)26(21,24)25)22(2)18(23)8-3-13-9-15(19)11-16(20)10-13/h3-12H,1-2H3,(H2,21,24,25)/b8-3+.
What are the key properties of (E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
(E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 413.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 24560290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).