2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C33H33FN4O6S — CID 173224612

IUPAC2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCC1CCCN(C(=O)c2ccc(NN=Cc3ccccc3S(=O)(=O)O)nc2)C1
InChIInChI=1S/C33H33FN4O6S/c1-2-23-16-28(24-9-12-27(34)13-10-24)29(39)17-30(23)44-21-22-6-5-15-38(20-22)33(40)26-11-14-32(35-18-26)37-36-19-25-7-3-4-8-31(25)45(41,42)43/h3-4,7-14,16-19,22,39H,2,5-6,15,20-21H2,1H3,(H,35,37)(H,41,42,43)
InChIKeyUMNZCBPBCAYIFI-UHFFFAOYSA-N
MW632.71 g/mol
LogP5.78
Rot. Bonds10

About 2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 173224612) has the molecular formula C33H33FN4O6S and a molecular weight of 632.71 g/mol. Its IUPAC name is 2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID173224612
Molecular FormulaC33H33FN4O6S
Molecular Weight632.71 g/mol
Exact Mass632.21
IUPAC Name2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCC1CCCN(C(=O)c2ccc(NN=Cc3ccccc3S(=O)(=O)O)nc2)C1
InChIInChI=1S/C33H33FN4O6S/c1-2-23-16-28(24-9-12-27(34)13-10-24)29(39)17-30(23)44-21-22-6-5-15-38(20-22)33(40)26-11-14-32(35-18-26)37-36-19-25-7-3-4-8-31(25)45(41,42)43/h3-4,7-14,16-19,22,39H,2,5-6,15,20-21H2,1H3,(H,35,37)(H,41,42,43)
InChIKeyUMNZCBPBCAYIFI-UHFFFAOYSA-N
XLogP5.78
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid with MolForge

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Related Compounds

[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95885714
(6-amino-3-pyridinyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70772604
[2-(ethylamino)pyrimidin-5-yl]-[(3R)-3-(phenoxymethyl)piperidin-1-yl]methanone
CID 97156064
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110638610
[3-(ethoxymethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110418071
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638623
[3-(2-hydroxyethyl)piperidin-1-yl]-[6-(propylamino)-3-pyridinyl]methanone
CID 107228678
2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 173214794
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone
CID 51872878

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 173224612) is 2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCC1CCCN(C(=O)c2ccc(NN=Cc3ccccc3S(=O)(=O)O)nc2)C1.
What is the InChIKey of 2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is UMNZCBPBCAYIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O6S/c1-2-23-16-28(24-9-12-27(34)13-10-24)29(39)17-30(23)44-21-22-6-5-15-38(20-22)33(40)26-11-14-32(35-18-26)37-36-19-25-7-3-4-8-31(25)45(41,42)43/h3-4,7-14,16-19,22,39H,2,5-6,15,20-21H2,1H3,(H,35,37)(H,41,42,43).
What are the key properties of 2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 632.71 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[3-[[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]methyl]piperidine-1-carbonyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 173224612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).