N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

C20H25N3O4S2 — CID 16830002

IUPACN-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)c1
InChIInChI=1S/C20H25N3O4S2/c1-14-7-8-15(2)18(11-14)29(26,27)23-9-3-5-16(23)12-21-19(24)20(25)22-13-17-6-4-10-28-17/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyAEAPJQBOOXWGNQ-UHFFFAOYSA-N
MW435.57 g/mol
LogP1.95
Rot. Bonds6

About N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (PubChem CID 16830002) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
PubChem CID16830002
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC NameN-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)c1
InChIInChI=1S/C20H25N3O4S2/c1-14-7-8-15(2)18(11-14)29(26,27)23-9-3-5-16(23)12-21-19(24)20(25)22-13-17-6-4-10-28-17/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyAEAPJQBOOXWGNQ-UHFFFAOYSA-N
XLogP1.95
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (CID 16830002) is N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)c1.
What is the InChIKey of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The InChIKey is AEAPJQBOOXWGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-14-7-8-15(2)18(11-14)29(26,27)23-9-3-5-16(23)12-21-19(24)20(25)22-13-17-6-4-10-28-17/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide has a molecular weight of 435.57 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 16830002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).