3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline

C16H26N2O2S — CID 107407046

IUPAC3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline
SMILESCCc1cc(N)c(CC)c(S(=O)(=O)N2CC(C)CC2C)c1
InChIInChI=1S/C16H26N2O2S/c1-5-13-8-15(17)14(6-2)16(9-13)21(19,20)18-10-11(3)7-12(18)4/h8-9,11-12H,5-7,10,17H2,1-4H3
InChIKeyZIWYKWLIJVEZTD-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.81
Rot. Bonds4

About 3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline

3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline (PubChem CID 107407046) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline.

Molecular Properties

Compound Name3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline
PubChem CID107407046
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline
SMILESCCc1cc(N)c(CC)c(S(=O)(=O)N2CC(C)CC2C)c1
InChIInChI=1S/C16H26N2O2S/c1-5-13-8-15(17)14(6-2)16(9-13)21(19,20)18-10-11(3)7-12(18)4/h8-9,11-12H,5-7,10,17H2,1-4H3
InChIKeyZIWYKWLIJVEZTD-UHFFFAOYSA-N
XLogP2.81
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline?
The IUPAC name of 3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline (CID 107407046) is 3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline.
What is the SMILES notation for 3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline?
The canonical SMILES for 3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline is CCc1cc(N)c(CC)c(S(=O)(=O)N2CC(C)CC2C)c1.
What is the InChIKey of 3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline?
The InChIKey is ZIWYKWLIJVEZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-5-13-8-15(17)14(6-2)16(9-13)21(19,20)18-10-11(3)7-12(18)4/h8-9,11-12H,5-7,10,17H2,1-4H3.
What are the key properties of 3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline?
3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline has a molecular weight of 310.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-diethylaniline is sourced from PubChem (CID 107407046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).