3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide

C19H20N2O5S — CID 54449093

IUPAC3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
SMILESC1CCC2=C(C=CC(=C2C1)NC(=O)C=CC3=CC(=C(C=C3)O)O)S(=O)(=O)N
InChIInChI=1S/C19H20N2O5S/c20-27(25,26)18-9-7-15(13-3-1-2-4-14(13)18)21-19(24)10-6-12-5-8-16(22)17(23)11-12/h5-11,22-23H,1-4H2,(H,21,24)(H2,20,25,26)
InChIKeyWTQXDDMDSYLTKQ-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.40
Rot. Bonds4

About 3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide

3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide (PubChem CID 54449093) has the molecular formula C19H20N2O5S and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
PubChem CID54449093
Molecular FormulaC19H20N2O5S
Molecular Weight388.40 g/mol
Exact Mass388.11
IUPAC Name3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
SMILESC1CCC2=C(C=CC(=C2C1)NC(=O)C=CC3=CC(=C(C=C3)O)O)S(=O)(=O)N
InChIInChI=1S/C19H20N2O5S/c20-27(25,26)18-9-7-15(13-3-1-2-4-14(13)18)21-19(24)10-6-12-5-8-16(22)17(23)11-12/h5-11,22-23H,1-4H2,(H,21,24)(H2,20,25,26)
InChIKeyWTQXDDMDSYLTKQ-UHFFFAOYSA-N
XLogP2.40
TPSA138.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity660

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide (CID 54449093) is 3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide is C1CCC2=C(C=CC(=C2C1)NC(=O)C=CC3=CC(=C(C=C3)O)O)S(=O)(=O)N.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide?
The InChIKey is WTQXDDMDSYLTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c20-27(25,26)18-9-7-15(13-3-1-2-4-14(13)18)21-19(24)10-6-12-5-8-16(22)17(23)11-12/h5-11,22-23H,1-4H2,(H,21,24)(H2,20,25,26).
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide?
3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide has a molecular weight of 388.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide is sourced from PubChem (CID 54449093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).