(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide

C17H18N2O5S — CID 15049700

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(N(C)C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H18N2O5S/c1-18-25(23,24)14-7-5-13(6-8-14)19(2)17(22)10-4-12-3-9-15(20)16(21)11-12/h3-11,18,20-21H,1-2H3/b10-4+
InChIKeyNAUGKQDCTGZZIO-ONNFQVAWSA-N
MW362.41 g/mol
LogP1.68
Rot. Bonds5

About (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 15049700) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID15049700
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(N(C)C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H18N2O5S/c1-18-25(23,24)14-7-5-13(6-8-14)19(2)17(22)10-4-12-3-9-15(20)16(21)11-12/h3-11,18,20-21H,1-2H3/b10-4+
InChIKeyNAUGKQDCTGZZIO-ONNFQVAWSA-N
XLogP1.68
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide (CID 15049700) is (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide is CNS(=O)(=O)c1ccc(N(C)C(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is NAUGKQDCTGZZIO-ONNFQVAWSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-18-25(23,24)14-7-5-13(6-8-14)19(2)17(22)10-4-12-3-9-15(20)16(21)11-12/h3-11,18,20-21H,1-2H3/b10-4+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 362.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 15049700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).