2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline

C13H21NO4S2 — CID 106735771

IUPAC2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline
SMILESCc1cccc(S(=O)(=O)CCS(=O)(=O)C(C)(C)C)c1N
InChIInChI=1S/C13H21NO4S2/c1-10-6-5-7-11(12(10)14)19(15,16)8-9-20(17,18)13(2,3)4/h5-7H,8-9,14H2,1-4H3
InChIKeyGDHYXXBYVNLWDX-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.56
Rot. Bonds4

About 2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline

2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline (PubChem CID 106735771) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline
PubChem CID106735771
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline
SMILESCc1cccc(S(=O)(=O)CCS(=O)(=O)C(C)(C)C)c1N
InChIInChI=1S/C13H21NO4S2/c1-10-6-5-7-11(12(10)14)19(15,16)8-9-20(17,18)13(2,3)4/h5-7H,8-9,14H2,1-4H3
InChIKeyGDHYXXBYVNLWDX-UHFFFAOYSA-N
XLogP1.56
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline?
The IUPAC name of 2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline (CID 106735771) is 2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline.
What is the SMILES notation for 2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline?
The canonical SMILES for 2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline is Cc1cccc(S(=O)(=O)CCS(=O)(=O)C(C)(C)C)c1N.
What is the InChIKey of 2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline?
The InChIKey is GDHYXXBYVNLWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-10-6-5-7-11(12(10)14)19(15,16)8-9-20(17,18)13(2,3)4/h5-7H,8-9,14H2,1-4H3.
What are the key properties of 2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline?
2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline has a molecular weight of 319.45 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline is sourced from PubChem (CID 106735771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).