3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide

C16H18N2O5S — CID 84578792

IUPAC3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide
SMILESCC(Cc1ccc(O)c(O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H18N2O5S/c1-10(8-11-2-7-14(19)15(20)9-11)16(21)18-12-3-5-13(6-4-12)24(17,22)23/h2-7,9-10,19-20H,8H2,1H3,(H,18,21)(H2,17,22,23)
InChIKeyUNEBAIWQYKOGPD-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.56
Rot. Bonds5

About 3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide

3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide (PubChem CID 84578792) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide
PubChem CID84578792
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide
SMILESCC(Cc1ccc(O)c(O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H18N2O5S/c1-10(8-11-2-7-14(19)15(20)9-11)16(21)18-12-3-5-13(6-4-12)24(17,22)23/h2-7,9-10,19-20H,8H2,1H3,(H,18,21)(H2,17,22,23)
InChIKeyUNEBAIWQYKOGPD-UHFFFAOYSA-N
XLogP1.56
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.56
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'}

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Related Compounds

3-(3,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-2-methylpropanamide
CID 84578297
2-methyl-3-(methylamino)-N-(4-sulfamoylphenyl)propanamide
CID 79195981
(2R)-2-methyl-N-(4-sulfamoylphenyl)pentanamide
CID 670213
(2R)-N-(4-sulfamoylphenyl)-2-[(4-sulfamoylphenyl)methylamino]propanamide
CID 2455935
3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide
CID 84578793
(2R)-2-bromo-N-(4-sulfamoylphenyl)butanamide
CID 94883529
(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 8517596
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
(2R)-2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 8992451
3-(3,4-dihydroxyphenyl)-2-methyl-N-(5-methyl-1H-pyrazol-4-yl)propanamide
CID 112521695
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(2R)-2-amino-N-(4-sulfamoylphenyl)pentanamide
CID 107568013

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide (CID 84578792) is 3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide is CC(Cc1ccc(O)c(O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is UNEBAIWQYKOGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-10(8-11-2-7-14(19)15(20)9-11)16(21)18-12-3-5-13(6-4-12)24(17,22)23/h2-7,9-10,19-20H,8H2,1H3,(H,18,21)(H2,17,22,23).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide?
3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 350.40 g/mol, XLogP of 1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-methyl-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 84578792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).