3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide

C19H22N2O2S — CID 71992201

IUPAC3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide
SMILESCS(=O)c1cccc(NC(=O)N2CCC(Cc3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O2S/c1-24(23)18-9-5-8-17(13-18)20-19(22)21-11-10-16(14-21)12-15-6-3-2-4-7-15/h2-9,13,16H,10-12,14H2,1H3,(H,20,22)
InChIKeyHAELVHLLJINWNQ-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.52
Rot. Bonds4

About 3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide

3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide (PubChem CID 71992201) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide
PubChem CID71992201
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide
SMILESCS(=O)c1cccc(NC(=O)N2CCC(Cc3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O2S/c1-24(23)18-9-5-8-17(13-18)20-19(22)21-11-10-16(14-21)12-15-6-3-2-4-7-15/h2-9,13,16H,10-12,14H2,1H3,(H,20,22)
InChIKeyHAELVHLLJINWNQ-UHFFFAOYSA-N
XLogP3.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1-methylpyrazol-4-yl)methyl]-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide
CID 71982810
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
3-benzyl-N-(3-methylsulfinylphenyl)-3-phenylazetidine-1-carboxamide
CID 146096173
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835
3-(4-benzylpiperidin-1-yl)-N-(3-fluorophenyl)azetidine-1-carboxamide
CID 67082537
3-(4-benzylpiperidin-1-yl)-N-(3-methylsulfanylphenyl)azetidine-1-carboxamide
CID 23140490
4-benzyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 108867010
5-[(3-benzylpyrrolidine-1-carbonyl)amino]pyridine-2-carboxamide
CID 136515388
N-(3-acetylphenyl)-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 64599067
N-(3-acetylphenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 115647557
(3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 164638725
3-benzyl-N-(3-fluoro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 126768823

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide (CID 71992201) is 3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide is CS(=O)c1cccc(NC(=O)N2CCC(Cc3ccccc3)C2)c1.
What is the InChIKey of 3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is HAELVHLLJINWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-24(23)18-9-5-8-17(13-18)20-19(22)21-11-10-16(14-21)12-15-6-3-2-4-7-15/h2-9,13,16H,10-12,14H2,1H3,(H,20,22).
What are the key properties of 3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide?
3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 71992201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).