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

C20H32N4O4S — CID 18574904

IUPACN-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCCN(C)C)c1
InChIInChI=1S/C20H32N4O4S/c1-15-8-9-16(2)18(13-15)29(27,28)24-12-5-7-17(24)14-22-20(26)19(25)21-10-6-11-23(3)4/h8-9,13,17H,5-7,10-12,14H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyRXOQDZYSIWQYEG-UHFFFAOYSA-N
MW424.57 g/mol
LogP0.64
Rot. Bonds8

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

N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 18574904) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID18574904
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC NameN-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCCN(C)C)c1
InChIInChI=1S/C20H32N4O4S/c1-15-8-9-16(2)18(13-15)29(27,28)24-12-5-7-17(24)14-22-20(26)19(25)21-10-6-11-23(3)4/h8-9,13,17H,5-7,10-12,14H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyRXOQDZYSIWQYEG-UHFFFAOYSA-N
XLogP0.64
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide
CID 7286481
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-[[(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'-(2-fluorophenyl)oxamide
CID 41223123
N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 16829996
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(furan-2-ylmethyl)oxamide
CID 7286483
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'-(pyridin-2-ylmethyl)oxamide
CID 41184531
N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide
CID 7280594
N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41223095
N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286174

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 18574904) is N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCCN(C)C)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is RXOQDZYSIWQYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-15-8-9-16(2)18(13-15)29(27,28)24-12-5-7-17(24)14-22-20(26)19(25)21-10-6-11-23(3)4/h8-9,13,17H,5-7,10-12,14H2,1-4H3,(H,21,25)(H,22,26).
What are the key properties of N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 424.57 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 18574904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).