2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline

C12H18ClNO4S2 — CID 106735680

IUPAC2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline
SMILESCC(C)(C)S(=O)(=O)CCS(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C12H18ClNO4S2/c1-12(2,3)20(17,18)7-6-19(15,16)11-8-9(13)4-5-10(11)14/h4-5,8H,6-7,14H2,1-3H3
InChIKeyJSVVVYWPXBSXFQ-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.91
Rot. Bonds4

About 2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline

2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline (PubChem CID 106735680) has the molecular formula C12H18ClNO4S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline
PubChem CID106735680
Molecular FormulaC12H18ClNO4S2
Molecular Weight339.87 g/mol
Exact Mass339.04
IUPAC Name2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline
SMILESCC(C)(C)S(=O)(=O)CCS(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C12H18ClNO4S2/c1-12(2,3)20(17,18)7-6-19(15,16)11-8-9(13)4-5-10(11)14/h4-5,8H,6-7,14H2,1-3H3
InChIKeyJSVVVYWPXBSXFQ-UHFFFAOYSA-N
XLogP1.91
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.91
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

4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81180863
2-(2-tert-butylsulfonylethylsulfonyl)aniline
CID 106728928
4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline
CID 114268933
4-chloro-2-(cyclopropylmethylsulfonyl)aniline
CID 81181138
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
CID 81180514
4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline
CID 81180425
5-chloro-2-(3-methoxypropylsulfonyl)aniline
CID 81174746
2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline
CID 106735771
2-(2-amino-5-chlorophenyl)sulfonyl-N-(3-methylbutan-2-yl)acetamide
CID 81180693
2-amino-5-chloro-N-(2-sulfamoylethyl)benzenesulfonamide
CID 54888381
2-amino-5-chloro-N-propan-2-ylbenzenesulfonamide
CID 60985820
4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline
CID 116525462

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline?
The IUPAC name of 2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline (CID 106735680) is 2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline.
What is the SMILES notation for 2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline?
The canonical SMILES for 2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline is CC(C)(C)S(=O)(=O)CCS(=O)(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline?
The InChIKey is JSVVVYWPXBSXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S2/c1-12(2,3)20(17,18)7-6-19(15,16)11-8-9(13)4-5-10(11)14/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline?
2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline has a molecular weight of 339.87 g/mol, XLogP of 1.91, 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)-4-chloroaniline is sourced from PubChem (CID 106735680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).