N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide

C11H14F3NO2S2 — CID 23448647

IUPACN-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1c(S)cccc1C(F)(F)F
InChIInChI=1S/C11H14F3NO2S2/c1-10(2,3)15-19(16,17)9-7(11(12,13)14)5-4-6-8(9)18/h4-6,15,18H,1-3H3
InChIKeyZLFOJMNXZCZSGF-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.07
Rot. Bonds2

About N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide

N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 23448647) has the molecular formula C11H14F3NO2S2 and a molecular weight of 313.37 g/mol. Its IUPAC name is N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide
PubChem CID23448647
Molecular FormulaC11H14F3NO2S2
Molecular Weight313.37 g/mol
Exact Mass313.04
IUPAC NameN-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1c(S)cccc1C(F)(F)F
InChIInChI=1S/C11H14F3NO2S2/c1-10(2,3)15-19(16,17)9-7(11(12,13)14)5-4-6-8(9)18/h4-6,15,18H,1-3H3
InChIKeyZLFOJMNXZCZSGF-UHFFFAOYSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide
CID 23448648
N-tert-butyl-2,6-dichlorobenzenesulfonamide
CID 3331531
N-(1-amino-2-methylpropan-2-yl)-2-chloro-6-(trifluoromethyl)benzenesulfonamide
CID 119975438
2,6-bis(trifluoromethyl)benzenesulfonyl chloride
CID 18981651
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119981197
N-tert-butyl-2,3-difluorobenzenesulfonamide
CID 167068212
N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 61126492
N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271978
sodium;hydride;2-methyl-6-(trifluoromethyl)benzenesulfonic acid
CID 173302154
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
2-ethyl-6-(trifluoromethyl)benzenesulfonate
CID 152762209
N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 115754908

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide (CID 23448647) is N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1c(S)cccc1C(F)(F)F.
What is the InChIKey of N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZLFOJMNXZCZSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S2/c1-10(2,3)15-19(16,17)9-7(11(12,13)14)5-4-6-8(9)18/h4-6,15,18H,1-3H3.
What are the key properties of N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide?
N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 313.37 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-sulfanyl-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23448647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).