2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline

C12H19NO4S2 — CID 81189069

IUPAC2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline
SMILESCCS(=O)(=O)CCCS(=O)(=O)c1cccc(C)c1N
InChIInChI=1S/C12H19NO4S2/c1-3-18(14,15)8-5-9-19(16,17)11-7-4-6-10(2)12(11)13/h4,6-7H,3,5,8-9,13H2,1-2H3
InChIKeyZITVXMBFVLBBBE-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.18
Rot. Bonds6

About 2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline

2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline (PubChem CID 81189069) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline
PubChem CID81189069
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline
SMILESCCS(=O)(=O)CCCS(=O)(=O)c1cccc(C)c1N
InChIInChI=1S/C12H19NO4S2/c1-3-18(14,15)8-5-9-19(16,17)11-7-4-6-10(2)12(11)13/h4,6-7H,3,5,8-9,13H2,1-2H3
InChIKeyZITVXMBFVLBBBE-UHFFFAOYSA-N
XLogP1.18
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline?
The IUPAC name of 2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline (CID 81189069) is 2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline.
What is the SMILES notation for 2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline?
The canonical SMILES for 2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline is CCS(=O)(=O)CCCS(=O)(=O)c1cccc(C)c1N.
What is the InChIKey of 2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline?
The InChIKey is ZITVXMBFVLBBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-3-18(14,15)8-5-9-19(16,17)11-7-4-6-10(2)12(11)13/h4,6-7H,3,5,8-9,13H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline?
2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline has a molecular weight of 305.42 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline is sourced from PubChem (CID 81189069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).