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
SMILESNS(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(O)c(O)c2)c2c1CCCC2
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
MW388.45 g/mol
LogP2.28
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 388.45 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 Weight388.45 g/mol
Exact Mass388.11
IUPAC Name3-(3,4-dihydroxyphenyl)-N-(4-sulfamoyl-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(O)c(O)c2)c2c1CCCC2
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
XLogP2.28
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.28
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

(E)-3-(3,4-dihydroxyphenyl)-N-(3-methyl-5-sulfamoylnaphthalen-1-yl)prop-2-enamide
CID 58652973
(E)-3-(3,4-dihydroxyphenyl)-N-[2-hydroxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359982
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
3-(4-tert-butylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 76617104
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 89280749
(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 9141564
3-(3,4-dihydroxyphenyl)-N-[(1S,3S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxycyclohexyl]prop-2-enamide
CID 175367848
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 46907512
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3,5-dihydroxybenzoic acid
CID 10471876
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-3-(3,4-dichlorophenyl)-N-(2,3-dimethyl-5-sulfamoylphenyl)prop-2-enamide
CID 9141558

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 NS(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(O)c(O)c2)c2c1CCCC2.
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 388.45 g/mol, XLogP of 2.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 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).