N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

C17H15F6NO3S — CID 24776332

IUPACN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H15F6NO3S/c1-15(25,17(21,22)23)12-7-9-13(10-8-12)24(11-16(18,19)20)28(26,27)14-5-3-2-4-6-14/h2-10,25H,11H2,1H3
InChIKeyDKJFEFWRUFUJLQ-UHFFFAOYSA-N
MW427.37 g/mol
LogP4.21
Rot. Bonds5

About N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 24776332) has the molecular formula C17H15F6NO3S and a molecular weight of 427.37 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID24776332
Molecular FormulaC17H15F6NO3S
Molecular Weight427.37 g/mol
Exact Mass427.07
IUPAC NameN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H15F6NO3S/c1-15(25,17(21,22)23)12-7-9-13(10-8-12)24(11-16(18,19)20)28(26,27)14-5-3-2-4-6-14/h2-10,25H,11H2,1H3
InChIKeyDKJFEFWRUFUJLQ-UHFFFAOYSA-N
XLogP4.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 24776332) is N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is CC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is DKJFEFWRUFUJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6NO3S/c1-15(25,17(21,22)23)12-7-9-13(10-8-12)24(11-16(18,19)20)28(26,27)14-5-3-2-4-6-14/h2-10,25H,11H2,1H3.
What are the key properties of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 427.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24776332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).