3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline

C15H24N2O3S — CID 79885293

IUPAC3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
SMILESCCOC1CCN(S(=O)(=O)c2cc(C)cc(N)c2C)CC1
InChIInChI=1S/C15H24N2O3S/c1-4-20-13-5-7-17(8-6-13)21(18,19)15-10-11(2)9-14(16)12(15)3/h9-10,13H,4-8,16H2,1-3H3
InChIKeyGXXLDTNICSFXMK-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.08
Rot. Bonds4

About 3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline

3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline (PubChem CID 79885293) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline.

Molecular Properties

Compound Name3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
PubChem CID79885293
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
SMILESCCOC1CCN(S(=O)(=O)c2cc(C)cc(N)c2C)CC1
InChIInChI=1S/C15H24N2O3S/c1-4-20-13-5-7-17(8-6-13)21(18,19)15-10-11(2)9-14(16)12(15)3/h9-10,13H,4-8,16H2,1-3H3
InChIKeyGXXLDTNICSFXMK-UHFFFAOYSA-N
XLogP2.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline?
The IUPAC name of 3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline (CID 79885293) is 3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline.
What is the SMILES notation for 3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline?
The canonical SMILES for 3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline is CCOC1CCN(S(=O)(=O)c2cc(C)cc(N)c2C)CC1.
What is the InChIKey of 3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline?
The InChIKey is GXXLDTNICSFXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-4-20-13-5-7-17(8-6-13)21(18,19)15-10-11(2)9-14(16)12(15)3/h9-10,13H,4-8,16H2,1-3H3.
What are the key properties of 3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline?
3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline has a molecular weight of 312.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline is sourced from PubChem (CID 79885293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).