2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid

C16H14F3N3O6S — CID 172923582

IUPAC2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13N3O4S.C2HF3O2/c1-10(18)11-6-7-14(15-8-11)17-16-9-12-4-2-3-5-13(12)22(19,20)21;3-2(4,5)1(6)7/h2-9H,1H3,(H,15,17)(H,19,20,21);(H,6,7)/b16-9+;
InChIKeyAACIGJKUIVECTL-QOVZSLTQSA-N
MW433.36 g/mol
LogP2.61
Rot. Bonds5

About 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid

2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 172923582) has the molecular formula C16H14F3N3O6S and a molecular weight of 433.36 g/mol. Its IUPAC name is 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID172923582
Molecular FormulaC16H14F3N3O6S
Molecular Weight433.36 g/mol
Exact Mass433.06
IUPAC Name2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13N3O4S.C2HF3O2/c1-10(18)11-6-7-14(15-8-11)17-16-9-12-4-2-3-5-13(12)22(19,20)21;3-2(4,5)1(6)7/h2-9H,1H3,(H,15,17)(H,19,20,21);(H,6,7)/b16-9+;
InChIKeyAACIGJKUIVECTL-QOVZSLTQSA-N
XLogP2.61
TPSA146.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2E)-2-[(5Z,8R,11Z)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propylidene]-3,6,9,12,15-pentaoxo-8-propan-2-yl-5-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butylidene]-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid
CID 89381040
2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid
CID 90924006
4-acetyl-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide
CID 8505622
3-acetyl-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide
CID 8505623
5-fluoro-N-[3-(4-fluorobenzoyl)-2-pyridinyl]-2-methylbenzenesulfonamide
CID 121567943
2-[(Z)-[[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 11753224
2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid
CID 20606413
2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 20617708
2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 20617709
2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 20707257
2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 20728838
2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 21019192

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid (CID 172923582) is 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid is CC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AACIGJKUIVECTL-QOVZSLTQSA-N. The full InChI is InChI=1S/C14H13N3O4S.C2HF3O2/c1-10(18)11-6-7-14(15-8-11)17-16-9-12-4-2-3-5-13(12)22(19,20)21;3-2(4,5)1(6)7/h2-9H,1H3,(H,15,17)(H,19,20,21);(H,6,7)/b16-9+;.
What are the key properties of 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 433.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172923582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).