4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide

C20H23N3O2S — CID 168892750

IUPAC4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide
SMILESCc1ccc(S(=O)N2CC(C)CC2C#N)cc1.O=CNc1ccccc1
InChIInChI=1S/C13H16N2OS.C7H7NO/c1-10-3-5-13(6-4-10)17(16)15-9-11(2)7-12(15)8-14;9-6-8-7-4-2-1-3-5-7/h3-6,11-12H,7,9H2,1-2H3;1-6H,(H,8,9)
InChIKeyPPMLJDRTHNAYEF-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.51
Rot. Bonds4

About 4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide

4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide (PubChem CID 168892750) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide.

Molecular Properties

Compound Name4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide
PubChem CID168892750
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide
SMILESCc1ccc(S(=O)N2CC(C)CC2C#N)cc1.O=CNc1ccccc1
InChIInChI=1S/C13H16N2OS.C7H7NO/c1-10-3-5-13(6-4-10)17(16)15-9-11(2)7-12(15)8-14;9-6-8-7-4-2-1-3-5-7/h3-6,11-12H,7,9H2,1-2H3;1-6H,(H,8,9)
InChIKeyPPMLJDRTHNAYEF-UHFFFAOYSA-N
XLogP3.51
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide?
The IUPAC name of 4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide (CID 168892750) is 4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide.
What is the SMILES notation for 4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide?
The canonical SMILES for 4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide is Cc1ccc(S(=O)N2CC(C)CC2C#N)cc1.O=CNc1ccccc1.
What is the InChIKey of 4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide?
The InChIKey is PPMLJDRTHNAYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS.C7H7NO/c1-10-3-5-13(6-4-10)17(16)15-9-11(2)7-12(15)8-14;9-6-8-7-4-2-1-3-5-7/h3-6,11-12H,7,9H2,1-2H3;1-6H,(H,8,9).
What are the key properties of 4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide?
4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide has a molecular weight of 369.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide is sourced from PubChem (CID 168892750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).