N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide

C15H23N3O6S2 — CID 41222980

IUPACN'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCOC(CNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1)OC
InChIInChI=1S/C15H23N3O6S2/c1-23-12(24-2)10-17-15(20)14(19)16-9-11-5-3-7-18(11)26(21,22)13-6-4-8-25-13/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,16,19)(H,17,20)/t11-/m1/s1
InChIKeyBXPFIMICTJUCBW-LLVKDONJSA-N
MW405.50 g/mol
LogP-0.25
Rot. Bonds8

About N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide

N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 41222980) has the molecular formula C15H23N3O6S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID41222980
Molecular FormulaC15H23N3O6S2
Molecular Weight405.50 g/mol
Exact Mass405.10
IUPAC NameN'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCOC(CNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1)OC
InChIInChI=1S/C15H23N3O6S2/c1-23-12(24-2)10-17-15(20)14(19)16-9-11-5-3-7-18(11)26(21,22)13-6-4-8-25-13/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,16,19)(H,17,20)/t11-/m1/s1
InChIKeyBXPFIMICTJUCBW-LLVKDONJSA-N
XLogP-0.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N'-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286403
N'-phenyl-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286397
N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286437
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222958
3,4,5-trimethoxy-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]benzamide
CID 41222933
3,4-dimethoxy-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286421
4-fluoro-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286373
N'-(pyridin-4-ylmethyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
CID 18574464
(2S)-N-[(2R)-2-(dimethylamino)propyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 95273287
N'-(2-chlorophenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195896
N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195687

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide (CID 41222980) is N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide is COC(CNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1)OC.
What is the InChIKey of N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is BXPFIMICTJUCBW-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23N3O6S2/c1-23-12(24-2)10-17-15(20)14(19)16-9-11-5-3-7-18(11)26(21,22)13-6-4-8-25-13/h4,6,8,11-12H,3,5,7,9-10H2,1-2H3,(H,16,19)(H,17,20)/t11-/m1/s1.
What are the key properties of N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 405.50 g/mol, XLogP of -0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 41222980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).