4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate

C45H53F2N7O7S2 — CID 160806713

IUPAC4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
SMILESCC(C)(C1CCN(C(=O)Nc2ccnnc2)CC1)S(=O)(=O)c1cccc(F)c1.CC(C)(C1CCNCC1)S(=O)(=O)c1cccc(F)c1.O=C(Cc1ccnnc1)Oc1ccccc1
InChIInChI=1S/C19H23FN4O3S.C14H20FNO2S.C12H10N2O2/c1-19(2,28(26,27)17-5-3-4-15(20)12-17)14-7-10-24(11-8-14)18(25)23-16-6-9-21-22-13-16;1-14(2,11-6-8-16-9-7-11)19(17,18)13-5-3-4-12(15)10-13;15-12(8-10-6-7-13-14-9-10)16-11-4-2-1-3-5-11/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,21,23,25);3-5,10-11,16H,6-9H2,1-2H3;1-7,9H,8H2
InChIKeySDUBWOQCMWDIIV-UHFFFAOYSA-N
MW906.09 g/mol
LogP7.11
Rot. Bonds10

About 4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate

4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate (PubChem CID 160806713) has the molecular formula C45H53F2N7O7S2 and a molecular weight of 906.09 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
PubChem CID160806713
Molecular FormulaC45H53F2N7O7S2
Molecular Weight906.09 g/mol
Exact Mass905.34
IUPAC Name4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
SMILESCC(C)(C1CCN(C(=O)Nc2ccnnc2)CC1)S(=O)(=O)c1cccc(F)c1.CC(C)(C1CCNCC1)S(=O)(=O)c1cccc(F)c1.O=C(Cc1ccnnc1)Oc1ccccc1
InChIInChI=1S/C19H23FN4O3S.C14H20FNO2S.C12H10N2O2/c1-19(2,28(26,27)17-5-3-4-15(20)12-17)14-7-10-24(11-8-14)18(25)23-16-6-9-21-22-13-16;1-14(2,11-6-8-16-9-7-11)19(17,18)13-5-3-4-12(15)10-13;15-12(8-10-6-7-13-14-9-10)16-11-4-2-1-3-5-11/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,21,23,25);3-5,10-11,16H,6-9H2,1-2H3;1-7,9H,8H2
InChIKeySDUBWOQCMWDIIV-UHFFFAOYSA-N
XLogP7.11
TPSA190.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.09
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
CID 157096892
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-(5-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430795
deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid
CID 159046087
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-4-hydroxy-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122430517
4-[2-(1-methylpyrrol-2-yl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 134368515
4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424240
N-(6-cyano-3-pyridinyl)-4-[(1R)-1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carboxamide
CID 122430747
tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate
CID 122424446
4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide
CID 139451750
(3-fluorophenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447423
4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122430260
4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 145127394

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate?
The IUPAC name of 4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate (CID 160806713) is 4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate.
What is the SMILES notation for 4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate?
The canonical SMILES for 4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate is CC(C)(C1CCN(C(=O)Nc2ccnnc2)CC1)S(=O)(=O)c1cccc(F)c1.CC(C)(C1CCNCC1)S(=O)(=O)c1cccc(F)c1.O=C(Cc1ccnnc1)Oc1ccccc1.
What is the InChIKey of 4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate?
The InChIKey is SDUBWOQCMWDIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S.C14H20FNO2S.C12H10N2O2/c1-19(2,28(26,27)17-5-3-4-15(20)12-17)14-7-10-24(11-8-14)18(25)23-16-6-9-21-22-13-16;1-14(2,11-6-8-16-9-7-11)19(17,18)13-5-3-4-12(15)10-13;15-12(8-10-6-7-13-14-9-10)16-11-4-2-1-3-5-11/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,21,23,25);3-5,10-11,16H,6-9H2,1-2H3;1-7,9H,8H2.
What are the key properties of 4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate?
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate has a molecular weight of 906.09 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate is sourced from PubChem (CID 160806713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).