(E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide

C19H22N2O5S2 — CID 175067275

IUPAC(E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(CCNC(=O)/C=C/S(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C19H22N2O5S2/c1-15-5-3-4-6-18(15)27(23,24)14-12-19(22)21-13-11-16-7-9-17(10-8-16)28(25,26)20-2/h3-10,12,14,20H,11,13H2,1-2H3,(H,21,22)/b14-12+
InChIKeyNRMDCRCNDAXFIL-WYMLVPIESA-N
MW422.53 g/mol
LogP1.55
Rot. Bonds8

About (E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide

(E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide (PubChem CID 175067275) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide
PubChem CID175067275
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name(E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(CCNC(=O)/C=C/S(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C19H22N2O5S2/c1-15-5-3-4-6-18(15)27(23,24)14-12-19(22)21-13-11-16-7-9-17(10-8-16)28(25,26)20-2/h3-10,12,14,20H,11,13H2,1-2H3,(H,21,22)/b14-12+
InChIKeyNRMDCRCNDAXFIL-WYMLVPIESA-N
XLogP1.55
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.55
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-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide (CID 175067275) is (E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide is CNS(=O)(=O)c1ccc(CCNC(=O)/C=C/S(=O)(=O)c2ccccc2C)cc1.
What is the InChIKey of (E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is NRMDCRCNDAXFIL-WYMLVPIESA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-15-5-3-4-6-18(15)27(23,24)14-12-19(22)21-13-11-16-7-9-17(10-8-16)28(25,26)20-2/h3-10,12,14,20H,11,13H2,1-2H3,(H,21,22)/b14-12+.
What are the key properties of (E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide?
(E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 422.53 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)sulfonyl-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 175067275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).