N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline

C13H19F2NO2S2 — CID 106722976

IUPACN-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccccc1SC(F)F
InChIInChI=1S/C13H19F2NO2S2/c1-13(2,3)20(17,18)9-8-16-10-6-4-5-7-11(10)19-12(14)15/h4-7,12,16H,8-9H2,1-3H3
InChIKeyXAXFGXHLXDQJQZ-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.63
Rot. Bonds6

About N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline

N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline (PubChem CID 106722976) has the molecular formula C13H19F2NO2S2 and a molecular weight of 323.43 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline
PubChem CID106722976
Molecular FormulaC13H19F2NO2S2
Molecular Weight323.43 g/mol
Exact Mass323.08
IUPAC NameN-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccccc1SC(F)F
InChIInChI=1S/C13H19F2NO2S2/c1-13(2,3)20(17,18)9-8-16-10-6-4-5-7-11(10)19-12(14)15/h4-7,12,16H,8-9H2,1-3H3
InChIKeyXAXFGXHLXDQJQZ-UHFFFAOYSA-N
XLogP3.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline
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N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline
CID 106723035
2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]ethanesulfonamide
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methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate
CID 43377840
3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414336
2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline
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2-(difluoromethylsulfanyl)-N-methylaniline
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2-(difluoromethylsulfanyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
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N-[2-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline (CID 106722976) is N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline is CC(C)(C)S(=O)(=O)CCNc1ccccc1SC(F)F.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline?
The InChIKey is XAXFGXHLXDQJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S2/c1-13(2,3)20(17,18)9-8-16-10-6-4-5-7-11(10)19-12(14)15/h4-7,12,16H,8-9H2,1-3H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline?
N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline has a molecular weight of 323.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 106722976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).