[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

C20H14F3N3O4S — CID 73233953

IUPAC[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccnc1
InChIInChI=1S/C20H14F3N3O4S/c21-20(22,23)16-7-9-17(10-8-16)31(28,29)30-18-6-2-1-4-14(18)13-25-26-19(27)15-5-3-11-24-12-15/h1-13H,(H,26,27)
InChIKeyFBTVXHXZIIJDNH-UHFFFAOYSA-N
MW449.41 g/mol
LogP3.63
Rot. Bonds6

About [2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 73233953) has the molecular formula C20H14F3N3O4S and a molecular weight of 449.41 g/mol. Its IUPAC name is [2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID73233953
Molecular FormulaC20H14F3N3O4S
Molecular Weight449.41 g/mol
Exact Mass449.07
IUPAC Name[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccnc1
InChIInChI=1S/C20H14F3N3O4S/c21-20(22,23)16-7-9-17(10-8-16)31(28,29)30-18-6-2-1-4-14(18)13-25-26-19(27)15-5-3-11-24-12-15/h1-13H,(H,26,27)
InChIKeyFBTVXHXZIIJDNH-UHFFFAOYSA-N
XLogP3.63
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233948
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233918
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
N-[(2-phenoxyphenyl)methylideneamino]-4-(trifluoromethyl)benzamide
CID 4256712
[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate
CID 3630214
[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233933
[2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233881
[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 3622607
N-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]pyridine-3-carboxamide
CID 110510127
4-[[2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 7343454
[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 4689254

Frequently Asked Questions

What is the IUPAC name of [2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 73233953) is [2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is O=C(NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccnc1.
What is the InChIKey of [2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is FBTVXHXZIIJDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O4S/c21-20(22,23)16-7-9-17(10-8-16)31(28,29)30-18-6-2-1-4-14(18)13-25-26-19(27)15-5-3-11-24-12-15/h1-13H,(H,26,27).
What are the key properties of [2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 449.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 73233953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).