N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide

C21H26N4O4S — CID 41184531

IUPACN-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccccn2)c1
InChIInChI=1S/C21H26N4O4S/c1-15-8-9-16(2)19(12-15)30(28,29)25-11-5-7-18(25)14-24-21(27)20(26)23-13-17-6-3-4-10-22-17/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3,(H,23,26)(H,24,27)/t18-/m1/s1
InChIKeySHVMMHMZWAEKEL-GOSISDBHSA-N
MW430.53 g/mol
LogP1.28
Rot. Bonds6

About N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide

N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide (PubChem CID 41184531) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
PubChem CID41184531
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccccn2)c1
InChIInChI=1S/C21H26N4O4S/c1-15-8-9-16(2)19(12-15)30(28,29)25-11-5-7-18(25)14-24-21(27)20(26)23-13-17-6-3-4-10-22-17/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3,(H,23,26)(H,24,27)/t18-/m1/s1
InChIKeySHVMMHMZWAEKEL-GOSISDBHSA-N
XLogP1.28
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.28
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'-(furan-2-ylmethyl)oxamide
CID 7286483
N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 124761252
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 41223063
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'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41223229
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
N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41223095
N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 16829996
N-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41196894
N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-fluorophenyl)methyl]oxamide
CID 41196897

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide (CID 41184531) is N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccccn2)c1.
What is the InChIKey of N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
The InChIKey is SHVMMHMZWAEKEL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-15-8-9-16(2)19(12-15)30(28,29)25-11-5-7-18(25)14-24-21(27)20(26)23-13-17-6-3-4-10-22-17/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3,(H,23,26)(H,24,27)/t18-/m1/s1.
What are the key properties of N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide?
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide has a molecular weight of 430.53 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 41184531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).