N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide

C21H25FN4O4S — CID 18574339

IUPACN-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide
SMILESO=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cccnc1
InChIInChI=1S/C21H25FN4O4S/c22-17-6-8-19(9-7-17)31(29,30)26-13-2-1-5-18(26)10-12-24-20(27)21(28)25-15-16-4-3-11-23-14-16/h3-4,6-9,11,14,18H,1-2,5,10,12-13,15H2,(H,24,27)(H,25,28)
InChIKeyNSDBIQJWISMAOR-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.59
Rot. Bonds7

About N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide

N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide (PubChem CID 18574339) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide
PubChem CID18574339
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC NameN-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide
SMILESO=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cccnc1
InChIInChI=1S/C21H25FN4O4S/c22-17-6-8-19(9-7-17)31(29,30)26-13-2-1-5-18(26)10-12-24-20(27)21(28)25-15-16-4-3-11-23-14-16/h3-4,6-9,11,14,18H,1-2,5,10,12-13,15H2,(H,24,27)(H,25,28)
InChIKeyNSDBIQJWISMAOR-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide (CID 18574339) is N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide is O=C(NCCC1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cccnc1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide?
The InChIKey is NSDBIQJWISMAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c22-17-6-8-19(9-7-17)31(29,30)26-13-2-1-5-18(26)10-12-24-20(27)21(28)25-15-16-4-3-11-23-14-16/h3-4,6-9,11,14,18H,1-2,5,10,12-13,15H2,(H,24,27)(H,25,28).
What are the key properties of N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide?
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-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-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 18574339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).