N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide

C15H21N3O4S — CID 7286107

IUPACN'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide
SMILESCCNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H21N3O4S/c1-2-16-14(19)15(20)17-11-12-7-6-10-18(12)23(21,22)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,16,19)(H,17,20)/t12-/m0/s1
InChIKeyFSRAORSTORBLHV-LBPRGKRZSA-N
MW339.42 g/mol
LogP0.09
Rot. Bonds5

About N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide

N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide (PubChem CID 7286107) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide.

Molecular Properties

Compound NameN'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide
PubChem CID7286107
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC NameN'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide
SMILESCCNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H21N3O4S/c1-2-16-14(19)15(20)17-11-12-7-6-10-18(12)23(21,22)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,16,19)(H,17,20)/t12-/m0/s1
InChIKeyFSRAORSTORBLHV-LBPRGKRZSA-N
XLogP0.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.09
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

ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286054
N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-cyclopentyloxamide
CID 18574773
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286174
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
3-amino-N-[[1-(benzenesulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584763
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286192
N'-cyclopentyl-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286154
N'-(2,6-dimethylphenyl)-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222490
N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574844
N'-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N-methyloxamide
CID 7280249
N'-(3,5-dimethylphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222440

Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide?
The IUPAC name of N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide (CID 7286107) is N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide.
What is the SMILES notation for N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide?
The canonical SMILES for N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide is CCNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide?
The InChIKey is FSRAORSTORBLHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-2-16-14(19)15(20)17-11-12-7-6-10-18(12)23(21,22)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,16,19)(H,17,20)/t12-/m0/s1.
What are the key properties of N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide?
N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide has a molecular weight of 339.42 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide is sourced from PubChem (CID 7286107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).