(E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide

C20H18N2O5S — CID 58652973

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)c2cccc(S(N)(=O)=O)c2c1
InChIInChI=1S/C20H18N2O5S/c1-12-9-15-14(3-2-4-19(15)28(21,26)27)16(10-12)22-20(25)8-6-13-5-7-17(23)18(24)11-13/h2-11,23-24H,1H3,(H,22,25)(H2,21,26,27)/b8-6+
InChIKeyCCBDBGNBHQJQGN-SOFGYWHQSA-N
MW398.44 g/mol
LogP2.86
Rot. Bonds4

About (E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide (PubChem CID 58652973) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide
PubChem CID58652973
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)c2cccc(S(N)(=O)=O)c2c1
InChIInChI=1S/C20H18N2O5S/c1-12-9-15-14(3-2-4-19(15)28(21,26)27)16(10-12)22-20(25)8-6-13-5-7-17(23)18(24)11-13/h2-11,23-24H,1H3,(H,22,25)(H2,21,26,27)/b8-6+
InChIKeyCCBDBGNBHQJQGN-SOFGYWHQSA-N
XLogP2.86
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.86
H-Bond Donors ≤ 54
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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Related Compounds

3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 54449093
(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 9141685
(E)-3-(3,4-dihydroxyphenyl)-N-[2-hydroxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359982
N-(5-sulfamoylnaphthalen-1-yl)acetamide
CID 3403698
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 46907512
(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 9141564
(E)-3-(3,4-dihydroxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359510
(E)-3-(3-chlorophenyl)-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9140915
(E)-3-(4-fluoro-3-hydroxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 163966610
(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-(3-fluorophenyl)prop-2-enamide
CID 9141393
3-phenyl-N-[5-(3-phenylprop-2-enoylamino)naphthalen-1-yl]prop-2-enamide
CID 3507012

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide (CID 58652973) is (E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)c2cccc(S(N)(=O)=O)c2c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide?
The InChIKey is CCBDBGNBHQJQGN-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-12-9-15-14(3-2-4-19(15)28(21,26)27)16(10-12)22-20(25)8-6-13-5-7-17(23)18(24)11-13/h2-11,23-24H,1H3,(H,22,25)(H2,21,26,27)/b8-6+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide has a molecular weight of 398.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide is sourced from PubChem (CID 58652973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).