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

C17H16Cl2N2O3S — CID 9165861

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N2O3S/c18-15-7-3-13(11-16(15)19)4-8-17(22)21-10-9-12-1-5-14(6-2-12)25(20,23)24/h1-8,11H,9-10H2,(H,21,22)(H2,20,23,24)/b8-4+
InChIKeyTVMOGUHJLHUIGY-XBXARRHUSA-N
MW399.30 g/mol
LogP3.01
Rot. Bonds6

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

(E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 9165861) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID9165861
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N2O3S/c18-15-7-3-13(11-16(15)19)4-8-17(22)21-10-9-12-1-5-14(6-2-12)25(20,23)24/h1-8,11H,9-10H2,(H,21,22)(H2,20,23,24)/b8-4+
InChIKeyTVMOGUHJLHUIGY-XBXARRHUSA-N
XLogP3.01
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (CID 9165861) is (E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is TVMOGUHJLHUIGY-XBXARRHUSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c18-15-7-3-13(11-16(15)19)4-8-17(22)21-10-9-12-1-5-14(6-2-12)25(20,23)24/h1-8,11H,9-10H2,(H,21,22)(H2,20,23,24)/b8-4+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 399.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 9165861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).