3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide

C20H18BrN3O5S — CID 67690515

IUPAC3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide
SMILESBr.NS(=O)(=O)c1ccc(NC(=O)C(=Cc2ccc(O)c(O)c2)c2cccnc2)cc1
InChIInChI=1S/C20H17N3O5S.BrH/c21-29(27,28)16-6-4-15(5-7-16)23-20(26)17(14-2-1-9-22-12-14)10-13-3-8-18(24)19(25)11-13;/h1-12,24-25H,(H,23,26)(H2,21,27,28);1H
InChIKeyCZDIFTYSJAWPDO-UHFFFAOYSA-N
MW492.35 g/mol
LogP2.90
Rot. Bonds5

About 3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide

3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide (PubChem CID 67690515) has the molecular formula C20H18BrN3O5S and a molecular weight of 492.35 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide
PubChem CID67690515
Molecular FormulaC20H18BrN3O5S
Molecular Weight492.35 g/mol
Exact Mass491.02
IUPAC Name3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide
SMILESBr.NS(=O)(=O)c1ccc(NC(=O)C(=Cc2ccc(O)c(O)c2)c2cccnc2)cc1
InChIInChI=1S/C20H17N3O5S.BrH/c21-29(27,28)16-6-4-15(5-7-16)23-20(26)17(14-2-1-9-22-12-14)10-13-3-8-18(24)19(25)11-13;/h1-12,24-25H,(H,23,26)(H2,21,27,28);1H
InChIKeyCZDIFTYSJAWPDO-UHFFFAOYSA-N
XLogP2.90
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 52.90
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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Related Compounds

N'-[(E)-pyridin-3-ylmethylideneamino]-N-(4-sulfamoylphenyl)oxamide
CID 6900209
4-[2-(pyridine-3-carbonyl)hydrazinyl]benzenesulfonamide
CID 10661301
N-methyl-N-(4-sulfamoylphenyl)pyridine-3-carboxamide
CID 61129416
N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22188985
N-pyridin-3-yl-3-sulfamoylbenzamide
CID 164627954
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-3-(3-cyanophenyl)-2-pyridin-3-ylprop-2-enamide
CID 54416844
N-(2-methyl-4-sulfamoylphenyl)pyridine-3-carboxamide
CID 43246544
N-[(1S)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]pyridine-3-carboxamide
CID 1089455
1-pyridin-4-yl-3-(4-sulfamoylphenyl)urea
CID 108892683
2-anilino-N-(4-sulfamoylphenyl)-2-sulfanylideneacetamide
CID 25049375
N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 6611245
N'-(5-chloro-2-hydroxyphenyl)-N-(4-sulfamoylphenyl)oxamide
CID 108508697

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide (CID 67690515) is 3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide is Br.NS(=O)(=O)c1ccc(NC(=O)C(=Cc2ccc(O)c(O)c2)c2cccnc2)cc1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide?
The InChIKey is CZDIFTYSJAWPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S.BrH/c21-29(27,28)16-6-4-15(5-7-16)23-20(26)17(14-2-1-9-22-12-14)10-13-3-8-18(24)19(25)11-13;/h1-12,24-25H,(H,23,26)(H2,21,27,28);1H.
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide?
3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide has a molecular weight of 492.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-pyridin-3-yl-N-(4-sulfamoylphenyl)prop-2-enamide;hydrobromide is sourced from PubChem (CID 67690515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).