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

C19H29N3O5S — CID 7286481

IUPACN'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide
SMILESCOCCCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C19H29N3O5S/c1-14-7-8-15(2)17(12-14)28(25,26)22-10-4-6-16(22)13-21-19(24)18(23)20-9-5-11-27-3/h7-8,12,16H,4-6,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyOBQQEOWBWKLEBF-MRXNPFEDSA-N
MW411.52 g/mol
LogP0.73
Rot. Bonds8

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

N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide (PubChem CID 7286481) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide.

Molecular Properties

Compound NameN'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide
PubChem CID7286481
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC NameN'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide
SMILESCOCCCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C19H29N3O5S/c1-14-7-8-15(2)17(12-14)28(25,26)22-10-4-6-16(22)13-21-19(24)18(23)20-9-5-11-27-3/h7-8,12,16H,4-6,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyOBQQEOWBWKLEBF-MRXNPFEDSA-N
XLogP0.73
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 50.73
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-[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'-(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-[[(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-[[(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
N'-(2-chlorophenyl)-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574932
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-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methylpropyl)oxamide
CID 18574595

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide?
The IUPAC name of N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide (CID 7286481) is N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide.
What is the SMILES notation for N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide?
The canonical SMILES for N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide is COCCCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide?
The InChIKey is OBQQEOWBWKLEBF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-14-7-8-15(2)17(12-14)28(25,26)22-10-4-6-16(22)13-21-19(24)18(23)20-9-5-11-27-3/h7-8,12,16H,4-6,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1.
What are the key properties of N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide?
N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide has a molecular weight of 411.52 g/mol, XLogP of 0.73, 8 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-(3-methoxypropyl)oxamide is sourced from PubChem (CID 7286481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).