N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

C23H32FN3O4S — CID 41194488

IUPACN'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H32FN3O4S/c24-19-9-11-21(12-10-19)32(30,31)27-17-5-4-8-20(27)14-16-26-23(29)22(28)25-15-13-18-6-2-1-3-7-18/h6,9-12,20H,1-5,7-8,13-17H2,(H,25,28)(H,26,29)/t20-/m1/s1
InChIKeyDFWHYDSPGJHJIF-HXUWFJFHSA-N
MW465.59 g/mol
LogP2.88
Rot. Bonds8

About N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 41194488) has the molecular formula C23H32FN3O4S and a molecular weight of 465.59 g/mol. Its IUPAC name is N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID41194488
Molecular FormulaC23H32FN3O4S
Molecular Weight465.59 g/mol
Exact Mass465.21
IUPAC NameN'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H32FN3O4S/c24-19-9-11-21(12-10-19)32(30,31)27-17-5-4-8-20(27)14-16-26-23(29)22(28)25-15-13-18-6-2-1-3-7-18/h6,9-12,20H,1-5,7-8,13-17H2,(H,25,28)(H,26,29)/t20-/m1/s1
InChIKeyDFWHYDSPGJHJIF-HXUWFJFHSA-N
XLogP2.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[2-(4-fluorophenyl)ethyl]oxamide
CID 18574278
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-(cyclohexen-1-yl)ethyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16801888
1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 7280389
N'-(4-fluorophenyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574389
N'-[(2-fluorophenyl)methyl]-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194687
N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 41184438
N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194610
N-[2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 41194131
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 18574361

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (CID 41194488) is N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is O=C(NCCC1=CCCCC1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is DFWHYDSPGJHJIF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32FN3O4S/c24-19-9-11-21(12-10-19)32(30,31)27-17-5-4-8-20(27)14-16-26-23(29)22(28)25-15-13-18-6-2-1-3-7-18/h6,9-12,20H,1-5,7-8,13-17H2,(H,25,28)(H,26,29)/t20-/m1/s1.
What are the key properties of N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 465.59 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 41194488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).