4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

C18H20F2N4O4S — CID 122424240

IUPAC4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESO=C(Nc1ccnnc1)N1CCC(C(F)(F)S(=O)(=O)c2ccccc2CO)CC1
InChIInChI=1S/C18H20F2N4O4S/c19-18(20,29(27,28)16-4-2-1-3-13(16)12-25)14-6-9-24(10-7-14)17(26)23-15-5-8-21-22-11-15/h1-5,8,11,14,25H,6-7,9-10,12H2,(H,21,23,26)
InChIKeyDRVHPTONNOCUEU-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.28
Rot. Bonds5

About 4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (PubChem CID 122424240) has the molecular formula C18H20F2N4O4S and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
PubChem CID122424240
Molecular FormulaC18H20F2N4O4S
Molecular Weight426.45 g/mol
Exact Mass426.12
IUPAC Name4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESO=C(Nc1ccnnc1)N1CCC(C(F)(F)S(=O)(=O)c2ccccc2CO)CC1
InChIInChI=1S/C18H20F2N4O4S/c19-18(20,29(27,28)16-4-2-1-3-13(16)12-25)14-6-9-24(10-7-14)17(26)23-15-5-8-21-22-11-15/h1-5,8,11,14,25H,6-7,9-10,12H2,(H,21,23,26)
InChIKeyDRVHPTONNOCUEU-UHFFFAOYSA-N
XLogP2.28
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122430260
4-[2-(1-methylpyrrol-2-yl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 134368515
4-[1-(2-cyanophenyl)sulfinyl-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 145127394
4-[1-fluoro-1-[4-(trifluoromethyl)phenyl]sulfinylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 145127367
4-[1-[[6-(difluoromethoxy)-3-pyridinyl]sulfonyl]-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424247
4-[difluoro-(2-pyrazol-1-ylphenyl)sulfinylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 145127379
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]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
CID 160806713
N-pyridazin-4-yl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 129488366
4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide
CID 139451750
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-4-hydroxy-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122430517
4-[(2-methylphenyl)sulfonylmethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 122430799

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (CID 122424240) is 4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is O=C(Nc1ccnnc1)N1CCC(C(F)(F)S(=O)(=O)c2ccccc2CO)CC1.
What is the InChIKey of 4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The InChIKey is DRVHPTONNOCUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O4S/c19-18(20,29(27,28)16-4-2-1-3-13(16)12-25)14-6-9-24(10-7-14)17(26)23-15-5-8-21-22-11-15/h1-5,8,11,14,25H,6-7,9-10,12H2,(H,21,23,26).
What are the key properties of 4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 122424240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).