2-(2-tert-butylsulfonylethylsulfonyl)aniline

C12H19NO4S2 — CID 106728928

IUPAC2-(2-tert-butylsulfonylethylsulfonyl)aniline
SMILESCC(C)(C)S(=O)(=O)CCS(=O)(=O)c1ccccc1N
InChIInChI=1S/C12H19NO4S2/c1-12(2,3)19(16,17)9-8-18(14,15)11-7-5-4-6-10(11)13/h4-7H,8-9,13H2,1-3H3
InChIKeyVKZOCJHBINAEOZ-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.26
Rot. Bonds4

About 2-(2-tert-butylsulfonylethylsulfonyl)aniline

2-(2-tert-butylsulfonylethylsulfonyl)aniline (PubChem CID 106728928) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethylsulfonyl)aniline.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethylsulfonyl)aniline
PubChem CID106728928
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name2-(2-tert-butylsulfonylethylsulfonyl)aniline
SMILESCC(C)(C)S(=O)(=O)CCS(=O)(=O)c1ccccc1N
InChIInChI=1S/C12H19NO4S2/c1-12(2,3)19(16,17)9-8-18(14,15)11-7-5-4-6-10(11)13/h4-7H,8-9,13H2,1-3H3
InChIKeyVKZOCJHBINAEOZ-UHFFFAOYSA-N
XLogP1.26
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-Bis(2-aminophenylthio)ethane
CID 92343
Benzenamine, 2-(phenylsulfonyl)-
CID 77956
4-(Methylsulfonyl)aniline
CID 79617
2-(Methylthio)aniline
CID 76337
2-(Isopropylthio)aniline
CID 13852720
2-Difluoromethanesulfonylaniline
CID 710593
4-(Ethylsulfonyl)benzenamine
CID 22795
2-Methanesulfonylaniline
CID 244659
4-(Phenylsulfonyl)aniline
CID 516666
Ethanol, 2-((4-aminophenyl)sulfonyl)-, 1-(hydrogen sulfate)
CID 75615
Aniline, 2,2'-(2-butenylenedithio)di-, (E)-
CID 5713752
3-(Methylsulphonyl)aniline
CID 428029

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethylsulfonyl)aniline?
The IUPAC name of 2-(2-tert-butylsulfonylethylsulfonyl)aniline (CID 106728928) is 2-(2-tert-butylsulfonylethylsulfonyl)aniline.
What is the SMILES notation for 2-(2-tert-butylsulfonylethylsulfonyl)aniline?
The canonical SMILES for 2-(2-tert-butylsulfonylethylsulfonyl)aniline is CC(C)(C)S(=O)(=O)CCS(=O)(=O)c1ccccc1N.
What is the InChIKey of 2-(2-tert-butylsulfonylethylsulfonyl)aniline?
The InChIKey is VKZOCJHBINAEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-12(2,3)19(16,17)9-8-18(14,15)11-7-5-4-6-10(11)13/h4-7H,8-9,13H2,1-3H3.
What are the key properties of 2-(2-tert-butylsulfonylethylsulfonyl)aniline?
2-(2-tert-butylsulfonylethylsulfonyl)aniline has a molecular weight of 305.42 g/mol, XLogP of 1.26, 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)aniline is sourced from PubChem (CID 106728928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).