N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

C23H29N3O4S — CID 41223229

IUPACN'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C23H29N3O4S/c1-15-7-8-17(3)21(12-15)31(29,30)26-11-5-6-20(26)14-24-22(27)23(28)25-19-10-9-16(2)18(4)13-19/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,24,27)(H,25,28)/t20-/m1/s1
InChIKeyBLTVGYJRCPLHQK-HXUWFJFHSA-N
MW443.57 g/mol
LogP2.83
Rot. Bonds5

About N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 41223229) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID41223229
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C23H29N3O4S/c1-15-7-8-17(3)21(12-15)31(29,30)26-11-5-6-20(26)14-24-22(27)23(28)25-19-10-9-16(2)18(4)13-19/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,24,27)(H,25,28)/t20-/m1/s1
InChIKeyBLTVGYJRCPLHQK-HXUWFJFHSA-N
XLogP2.83
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.83
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-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 41223063
N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 16829996
N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222628
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-[[(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-(3-methoxypropyl)oxamide
CID 7286481
N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574904
N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41223095
N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide
CID 41196705
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(furan-2-ylmethyl)oxamide
CID 7286483
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 41184531

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 41223229) is N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccc(C)c(C)c2)c1.
What is the InChIKey of N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is BLTVGYJRCPLHQK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-15-7-8-17(3)21(12-15)31(29,30)26-11-5-6-20(26)14-24-22(27)23(28)25-19-10-9-16(2)18(4)13-19/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,24,27)(H,25,28)/t20-/m1/s1.
What are the key properties of N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 443.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 41223229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).