N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline

C13H20FNO2S — CID 106723131

IUPACN-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline
SMILESCc1ccc(NCCS(=O)(=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C13H20FNO2S/c1-10-5-6-12(11(14)9-10)15-7-8-18(16,17)13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyDGCHFXFGJBXALD-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.76
Rot. Bonds4

About N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline

N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline (PubChem CID 106723131) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline
PubChem CID106723131
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC NameN-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline
SMILESCc1ccc(NCCS(=O)(=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C13H20FNO2S/c1-10-5-6-12(11(14)9-10)15-7-8-18(16,17)13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyDGCHFXFGJBXALD-UHFFFAOYSA-N
XLogP2.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline
CID 63190667
2-fluoro-4-methyl-N-(3-methylbutyl)aniline
CID 28877553
3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643855
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline
CID 60916324
4-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 60918123
3-(2-fluoro-4-methylanilino)-N-propan-2-ylpropanamide
CID 62623781
1-[4-(aminomethyl)phenyl]-N-(2-fluoro-4-methylphenyl)methanesulfonamide
CID 28892351
2-(4-amino-2-fluoroanilino)-N-methylethanesulfonamide
CID 106334008
N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline
CID 106723040
N-[(2-ethylphenyl)methyl]-2-fluoro-4-methylaniline
CID 63422204
4-[2-(ethylsulfamoyl)ethylamino]-3-fluorobenzenesulfonamide
CID 106338502
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline (CID 106723131) is N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline is Cc1ccc(NCCS(=O)(=O)C(C)(C)C)c(F)c1.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline?
The InChIKey is DGCHFXFGJBXALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-10-5-6-12(11(14)9-10)15-7-8-18(16,17)13(2,3)4/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline?
N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline has a molecular weight of 273.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline is sourced from PubChem (CID 106723131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).