(E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

C17H17ClN2O5S2 — CID 175063886

IUPAC(E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C=C/S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O5S2/c18-15-3-1-2-4-16(15)26(22,23)12-10-17(21)20-11-9-13-5-7-14(8-6-13)27(19,24)25/h1-8,10,12H,9,11H2,(H,20,21)(H2,19,24,25)/b12-10+
InChIKeyLNZGDFCVXWIWQF-ZRDIBKRKSA-N
MW428.92 g/mol
LogP1.63
Rot. Bonds7

About (E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

(E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 175063886) has the molecular formula C17H17ClN2O5S2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID175063886
Molecular FormulaC17H17ClN2O5S2
Molecular Weight428.92 g/mol
Exact Mass428.03
IUPAC Name(E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C=C/S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O5S2/c18-15-3-1-2-4-16(15)26(22,23)12-10-17(21)20-11-9-13-5-7-14(8-6-13)27(19,24)25/h1-8,10,12H,9,11H2,(H,20,21)(H2,19,24,25)/b12-10+
InChIKeyLNZGDFCVXWIWQF-ZRDIBKRKSA-N
XLogP1.63
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (CID 175063886) is (E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is NS(=O)(=O)c1ccc(CCNC(=O)/C=C/S(=O)(=O)c2ccccc2Cl)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is LNZGDFCVXWIWQF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H17ClN2O5S2/c18-15-3-1-2-4-16(15)26(22,23)12-10-17(21)20-11-9-13-5-7-14(8-6-13)27(19,24)25/h1-8,10,12H,9,11H2,(H,20,21)(H2,19,24,25)/b12-10+.
What are the key properties of (E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 428.92 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 175063886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).