N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

C23H26N4O4S — CID 41194830

IUPACN'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C23H26N4O4S/c1-17-9-11-20(12-10-17)32(30,31)27-15-5-4-7-19(27)13-14-25-22(28)23(29)26-21-8-3-2-6-18(21)16-24/h2-3,6,8-12,19H,4-5,7,13-15H2,1H3,(H,25,28)(H,26,29)/t19-/m1/s1
InChIKeyAFCRUPJLUCBZSS-LJQANCHMSA-N
MW454.55 g/mol
LogP2.55
Rot. Bonds6

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

N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 41194830) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID41194830
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C23H26N4O4S/c1-17-9-11-20(12-10-17)32(30,31)27-15-5-4-7-19(27)13-14-25-22(28)23(29)26-21-8-3-2-6-18(21)16-24/h2-3,6,8-12,19H,4-5,7,13-15H2,1H3,(H,25,28)(H,26,29)/t19-/m1/s1
InChIKeyAFCRUPJLUCBZSS-LJQANCHMSA-N
XLogP2.55
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.55
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-cyanophenyl)-N-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829718
N'-(2-methoxyphenyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829706
N'-(2,3-dimethylphenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194985
N-methyl-N'-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280451
N-[2-[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methylphenyl)oxamide
CID 41196258
N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2-fluorophenyl)oxamide
CID 41194113
N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41223095
N'-(4-fluorophenyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574389
N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574370
N-[2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2-methoxyphenyl)oxamide
CID 41194254
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methoxyphenyl)oxamide
CID 16829692
N'-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N-methyloxamide
CID 7280249

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (CID 41194830) is N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is AFCRUPJLUCBZSS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-17-9-11-20(12-10-17)32(30,31)27-15-5-4-7-19(27)13-14-25-22(28)23(29)26-21-8-3-2-6-18(21)16-24/h2-3,6,8-12,19H,4-5,7,13-15H2,1H3,(H,25,28)(H,26,29)/t19-/m1/s1.
What are the key properties of N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 454.55 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 41194830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).