N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide

C19H19N5O4S — CID 135549525

IUPACN-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide
SMILESCOc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccccc3)n2)ccc1O
InChIInChI=1S/C19H19N5O4S/c1-13-10-18(23-20-12-14-8-9-16(25)17(11-14)28-2)22-19(21-13)24-29(26,27)15-6-4-3-5-7-15/h3-12,25H,1-2H3,(H2,21,22,23,24)/b20-12+
InChIKeyODGHOPFWWZJINU-UDWIEESQSA-N
MW413.46 g/mol
LogP2.75
Rot. Bonds7

About N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide

N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide (PubChem CID 135549525) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide
PubChem CID135549525
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameN-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide
SMILESCOc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccccc3)n2)ccc1O
InChIInChI=1S/C19H19N5O4S/c1-13-10-18(23-20-12-14-8-9-16(25)17(11-14)28-2)22-19(21-13)24-29(26,27)15-6-4-3-5-7-15/h3-12,25H,1-2H3,(H2,21,22,23,24)/b20-12+
InChIKeyODGHOPFWWZJINU-UDWIEESQSA-N
XLogP2.75
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene}methyl]-2-ethoxyphenol
CID 135641513
4-[(4,6-Dimethyl-pyrimidin-2-yl)-hydrazonomethyl]-2-methoxy-phenol
CID 135458671
(E)-2-((2-(2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl)hydrazono)methyl)-6-methoxyphenol
CID 135455061
2-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-4-methyl-6-phenylpyrimidine
CID 9622937
4-{(E)-[2-(2-amino-6-methylpyrimidin-4-yl)hydrazinylidene]methyl}-2-methoxyphenol
CID 135648201
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 70701382
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 5332124
N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine
CID 3089427
N-{4-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-6-methylpyrimidin-2-yl}-4-methylbenzenesulfonamide
CID 9626553
N-{4-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-6-methylpyrimidin-2-yl}benzenesulfonamide
CID 135497983
N-{4-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-6-methylpyrimidin-2-yl}-4-methylbenzenesulfonamide
CID 135517069
N-{4-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl]-6-methylpyrimidin-2-yl}-4-methylbenzenesulfonamide
CID 135517084

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide (CID 135549525) is N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide is COc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccccc3)n2)ccc1O.
What is the InChIKey of N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide?
The InChIKey is ODGHOPFWWZJINU-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-13-10-18(23-20-12-14-8-9-16(25)17(11-14)28-2)22-19(21-13)24-29(26,27)15-6-4-3-5-7-15/h3-12,25H,1-2H3,(H2,21,22,23,24)/b20-12+.
What are the key properties of N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide?
N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide has a molecular weight of 413.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 135549525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).