N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide

C21H25FN4O4S — CID 41184438

IUPACN-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide
SMILESO=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccncc1
InChIInChI=1S/C21H25FN4O4S/c22-17-4-6-19(7-5-17)31(29,30)26-14-2-1-3-18(26)10-13-24-20(27)21(28)25-15-16-8-11-23-12-9-16/h4-9,11-12,18H,1-3,10,13-15H2,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeySJHRNMDTLTXJBB-SFHVURJKSA-N
MW448.52 g/mol
LogP1.59
Rot. Bonds7

About N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide

N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide (PubChem CID 41184438) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide
PubChem CID41184438
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC NameN-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide
SMILESO=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccncc1
InChIInChI=1S/C21H25FN4O4S/c22-17-4-6-19(7-5-17)31(29,30)26-14-2-1-3-18(26)10-13-24-20(27)21(28)25-15-16-8-11-23-12-9-16/h4-9,11-12,18H,1-3,10,13-15H2,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeySJHRNMDTLTXJBB-SFHVURJKSA-N
XLogP1.59
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-hydroxyethyl)oxamide
CID 16822634
N'-(4-fluorophenyl)-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194512
N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280365
N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-benzyloxamide
CID 41193896
N'-[(2-fluorophenyl)methyl]-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194687
N'-[(2-chlorophenyl)methyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194624
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 18574361
N'-(pyridin-4-ylmethyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
CID 18574464
N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[2-(4-fluorophenyl)ethyl]oxamide
CID 18574278
N'-benzyl-N-[2-[(2R)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195957
N'-(4-fluorophenyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574389
N'-[(4-chlorophenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574366

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide?
The IUPAC name of N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide (CID 41184438) is N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide.
What is the SMILES notation for N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide?
The canonical SMILES for N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide is O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccncc1.
What is the InChIKey of N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide?
The InChIKey is SJHRNMDTLTXJBB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c22-17-4-6-19(7-5-17)31(29,30)26-14-2-1-3-18(26)10-13-24-20(27)21(28)25-15-16-8-11-23-12-9-16/h4-9,11-12,18H,1-3,10,13-15H2,(H,24,27)(H,25,28)/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide?
N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide has a molecular weight of 448.52 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide is sourced from PubChem (CID 41184438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).