N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide

C21H17BrN4O4S — CID 73460739

IUPACN'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C=CC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C21H17BrN4O4S/c22-15-7-10-19(24-13-15)26-21(28)12-11-20(27)25-16-8-5-14(6-9-16)17-3-1-2-4-18(17)31(23,29)30/h1-13H,(H,25,27)(H2,23,29,30)(H,24,26,28)
InChIKeyGLTIAPUEVNEYGB-UHFFFAOYSA-N
MW501.36 g/mol
LogP3.29
Rot. Bonds6

About N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide

N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide (PubChem CID 73460739) has the molecular formula C21H17BrN4O4S and a molecular weight of 501.36 g/mol. Its IUPAC name is N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide.

Molecular Properties

Compound NameN'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide
PubChem CID73460739
Molecular FormulaC21H17BrN4O4S
Molecular Weight501.36 g/mol
Exact Mass500.02
IUPAC NameN'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C=CC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C21H17BrN4O4S/c22-15-7-10-19(24-13-15)26-21(28)12-11-20(27)25-16-8-5-14(6-9-16)17-3-1-2-4-18(17)31(23,29)30/h1-13H,(H,25,27)(H2,23,29,30)(H,24,26,28)
InChIKeyGLTIAPUEVNEYGB-UHFFFAOYSA-N
XLogP3.29
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide with MolForge

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Related Compounds

(Z)-N-(4-bromophenyl)-4-oxo-5-[4-(2-sulfamoylphenyl)phenyl]pent-2-enamide
CID 59585475
N-(5-bromo-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]pyridine-2-carboxamide
CID 10302828
5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
CID 22596430
N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide
CID 10145948
N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10122004
ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate
CID 10168207
(E)-4-bromo-N-(5-bromo-2-pyridinyl)but-2-enamide
CID 134562646
N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10118630
4-(methanesulfonamido)-N-(5-methyl-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
CID 59676755
N-(5-bromo-2-pyridinyl)-4-oxo-4-pyrrolidin-1-ylbut-2-enamide
CID 140720494
1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea
CID 108897086
(E)-N-(5-bromo-2-pyridinyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 127123442

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide?
The IUPAC name of N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide (CID 73460739) is N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide.
What is the SMILES notation for N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide?
The canonical SMILES for N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide is NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C=CC(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide?
The InChIKey is GLTIAPUEVNEYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O4S/c22-15-7-10-19(24-13-15)26-21(28)12-11-20(27)25-16-8-5-14(6-9-16)17-3-1-2-4-18(17)31(23,29)30/h1-13H,(H,25,27)(H2,23,29,30)(H,24,26,28).
What are the key properties of N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide?
N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide has a molecular weight of 501.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide is sourced from PubChem (CID 73460739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).