N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide

C16H16BrN5O4S — CID 137198638

IUPACN-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide
SMILESCc1c(C#N)c(O)[nH]c(=O)c1/N=N/c1ccc(S(=O)(=O)NCCCBr)cc1
InChIInChI=1S/C16H16BrN5O4S/c1-10-13(9-18)15(23)20-16(24)14(10)22-21-11-3-5-12(6-4-11)27(25,26)19-8-2-7-17/h3-6,19H,2,7-8H2,1H3,(H2,20,23,24)/b22-21+
InChIKeyLMUVFGIACZHWRS-QURGRASLSA-N
MW454.31 g/mol
LogP2.74
Rot. Bonds7

About N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide

N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide (PubChem CID 137198638) has the molecular formula C16H16BrN5O4S and a molecular weight of 454.31 g/mol. Its IUPAC name is N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide
PubChem CID137198638
Molecular FormulaC16H16BrN5O4S
Molecular Weight454.31 g/mol
Exact Mass453.01
IUPAC NameN-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide
SMILESCc1c(C#N)c(O)[nH]c(=O)c1/N=N/c1ccc(S(=O)(=O)NCCCBr)cc1
InChIInChI=1S/C16H16BrN5O4S/c1-10-13(9-18)15(23)20-16(24)14(10)22-21-11-3-5-12(6-4-11)27(25,26)19-8-2-7-17/h3-6,19H,2,7-8H2,1H3,(H2,20,23,24)/b22-21+
InChIKeyLMUVFGIACZHWRS-QURGRASLSA-N
XLogP2.74
TPSA147.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzamide
CID 137062042
5-bromo-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzoic acid
CID 2025368
4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid
CID 136714084
N-(4,6-dimethylpyrimidin-2-yl)-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide
CID 4626550
4-[[5-cyano-1-[4-[3-[[4-(2-ethylhexylsulfamoyl)phenyl]diazenyl]-2-hydroxy-5-isocyano-4-methyl-6-oxo-1-pyridinyl]phenyl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide
CID 140847120
2-hydroxy-4-methyl-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 11679891
3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
CID 135733671
N-[[3-[[[4-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]phenyl]sulfonylamino]methyl]cyclohexyl]methyl]-4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]benzenesulfonamide
CID 163884465
2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 136679307
N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide
CID 137128380
N-(3-cyanopropyl)-4-fluorobenzenesulfonamide
CID 62668481
N-butyl-4-cyanobenzenesulfonamide
CID 3555489

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide?
The IUPAC name of N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide (CID 137198638) is N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide?
The canonical SMILES for N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide is Cc1c(C#N)c(O)[nH]c(=O)c1/N=N/c1ccc(S(=O)(=O)NCCCBr)cc1.
What is the InChIKey of N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide?
The InChIKey is LMUVFGIACZHWRS-QURGRASLSA-N. The full InChI is InChI=1S/C16H16BrN5O4S/c1-10-13(9-18)15(23)20-16(24)14(10)22-21-11-3-5-12(6-4-11)27(25,26)19-8-2-7-17/h3-6,19H,2,7-8H2,1H3,(H2,20,23,24)/b22-21+.
What are the key properties of N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide?
N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide has a molecular weight of 454.31 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-4-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide is sourced from PubChem (CID 137198638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).