N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

C23H28FN3O4S — CID 41194610

IUPACN'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O4S/c1-16-6-5-7-17(2)21(16)26-23(29)22(28)25-14-13-19-8-3-4-15-27(19)32(30,31)20-11-9-18(24)10-12-20/h5-7,9-12,19H,3-4,8,13-15H2,1-2H3,(H,25,28)(H,26,29)/t19-/m0/s1
InChIKeyUUQFKFVCSNHQIB-IBGZPJMESA-N
MW461.56 g/mol
LogP3.13
Rot. Bonds6

About N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 41194610) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID41194610
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC NameN'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O4S/c1-16-6-5-7-17(2)21(16)26-23(29)22(28)25-14-13-19-8-3-4-15-27(19)32(30,31)20-11-9-18(24)10-12-20/h5-7,9-12,19H,3-4,8,13-15H2,1-2H3,(H,25,28)(H,26,29)/t19-/m0/s1
InChIKeyUUQFKFVCSNHQIB-IBGZPJMESA-N
XLogP3.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2,6-dimethylphenyl)oxamide
CID 41196224
N'-(4-fluorophenyl)-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194512
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 18574361
N'-(4-fluorophenyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574389
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-hydroxyethyl)oxamide
CID 16822634
N-[2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 41194131
N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280365
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methoxyphenyl)oxamide
CID 16829692
N'-(2,3-dimethylphenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194985
N'-[(2-fluorophenyl)methyl]-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194687
N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[2-(4-fluorophenyl)ethyl]oxamide
CID 18574278
N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-fluorophenyl)oxamide
CID 18574554

Frequently Asked Questions

What is the IUPAC name of N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (CID 41194610) is N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is Cc1cccc(C)c1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is UUQFKFVCSNHQIB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-16-6-5-7-17(2)21(16)26-23(29)22(28)25-14-13-19-8-3-4-15-27(19)32(30,31)20-11-9-18(24)10-12-20/h5-7,9-12,19H,3-4,8,13-15H2,1-2H3,(H,25,28)(H,26,29)/t19-/m0/s1.
What are the key properties of N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 461.56 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 41194610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).