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

C18H18N4O4S2 — CID 41222958

IUPACN'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESN#Cc1ccccc1NC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H18N4O4S2/c19-11-13-5-1-2-7-15(13)21-18(24)17(23)20-12-14-6-3-9-22(14)28(25,26)16-8-4-10-27-16/h1-2,4-5,7-8,10,14H,3,6,9,12H2,(H,20,23)(H,21,24)/t14-/m1/s1
InChIKeyGPCGSGWHODLWPX-CQSZACIVSA-N
MW418.50 g/mol
LogP1.53
Rot. Bonds5

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

N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 41222958) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID41222958
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC NameN'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESN#Cc1ccccc1NC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H18N4O4S2/c19-11-13-5-1-2-7-15(13)21-18(24)17(23)20-12-14-6-3-9-22(14)28(25,26)16-8-4-10-27-16/h1-2,4-5,7-8,10,14H,3,6,9,12H2,(H,20,23)(H,21,24)/t14-/m1/s1
InChIKeyGPCGSGWHODLWPX-CQSZACIVSA-N
XLogP1.53
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-phenyl-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286397
N-methyl-N'-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286403
N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286437
N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41223095
N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222980
N'-(2-chlorophenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195896
4-fluoro-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286373
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194830
N'-(2-cyanophenyl)-N-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829718
3,4-dimethoxy-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286421
3,4,5-trimethoxy-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]benzamide
CID 41222933

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide (CID 41222958) is N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide is N#Cc1ccccc1NC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is GPCGSGWHODLWPX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c19-11-13-5-1-2-7-15(13)21-18(24)17(23)20-12-14-6-3-9-22(14)28(25,26)16-8-4-10-27-16/h1-2,4-5,7-8,10,14H,3,6,9,12H2,(H,20,23)(H,21,24)/t14-/m1/s1.
What are the key properties of N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 418.50 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 41222958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).