N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline

C13H17ClF3NO2S — CID 106723007

IUPACN-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H17ClF3NO2S/c1-12(2,3)21(19,20)7-6-18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyQENDCYDSERQESA-UHFFFAOYSA-N
MW343.80 g/mol
LogP3.98
Rot. Bonds4

About N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline

N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline (PubChem CID 106723007) has the molecular formula C13H17ClF3NO2S and a molecular weight of 343.80 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline
PubChem CID106723007
Molecular FormulaC13H17ClF3NO2S
Molecular Weight343.80 g/mol
Exact Mass343.06
IUPAC NameN-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H17ClF3NO2S/c1-12(2,3)21(19,20)7-6-18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyQENDCYDSERQESA-UHFFFAOYSA-N
XLogP3.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline (CID 106723007) is N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline is CC(C)(C)S(=O)(=O)CCNc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline?
The InChIKey is QENDCYDSERQESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO2S/c1-12(2,3)21(19,20)7-6-18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline?
N-(2-tert-butylsulfonylethyl)-4-chloro-2-(trifluoromethyl)aniline has a molecular weight of 343.80 g/mol, XLogP of 3.98, 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)-4-chloro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 106723007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).