N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

C22H24N4O4S — CID 41223095

IUPACN'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C22H24N4O4S/c1-15-9-10-16(2)20(12-15)31(29,30)26-11-5-7-18(26)14-24-21(27)22(28)25-19-8-4-3-6-17(19)13-23/h3-4,6,8-10,12,18H,5,7,11,14H2,1-2H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyMHTUWPXHYPQGIP-SFHVURJKSA-N
MW440.53 g/mol
LogP2.08
Rot. Bonds5

About N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 41223095) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID41223095
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C22H24N4O4S/c1-15-9-10-16(2)20(12-15)31(29,30)26-11-5-7-18(26)14-24-21(27)22(28)25-19-8-4-3-6-17(19)13-23/h3-4,6,8-10,12,18H,5,7,11,14H2,1-2H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyMHTUWPXHYPQGIP-SFHVURJKSA-N
XLogP2.08
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.08
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-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(2-fluorophenyl)oxamide
CID 41223123
N'-(2-chlorophenyl)-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574932
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 41223063
N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41223229
N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222958
N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 124761252
N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194830
N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 16829996
N'-(2-chlorophenyl)-N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41196854
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 41184531
N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574904
N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide
CID 7286481

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 41223095) is N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is MHTUWPXHYPQGIP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-15-9-10-16(2)20(12-15)31(29,30)26-11-5-7-18(26)14-24-21(27)22(28)25-19-8-4-3-6-17(19)13-23/h3-4,6,8-10,12,18H,5,7,11,14H2,1-2H3,(H,24,27)(H,25,28)/t18-/m0/s1.
What are the key properties of N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 440.53 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 41223095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).