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

C18H17F6NO3S — CID 24776333

IUPACN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]benzenesulfonamide
SMILESCCC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C18H17F6NO3S/c1-2-16(26,18(22,23)24)13-8-10-14(11-9-13)25(12-17(19,20)21)29(27,28)15-6-4-3-5-7-15/h3-11,26H,2,12H2,1H3
InChIKeyJXXXEUFWXBYGGF-UHFFFAOYSA-N
MW441.39 g/mol
LogP4.60
Rot. Bonds6

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

N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]benzenesulfonamide (PubChem CID 24776333) has the molecular formula C18H17F6NO3S and a molecular weight of 441.39 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]benzenesulfonamide
PubChem CID24776333
Molecular FormulaC18H17F6NO3S
Molecular Weight441.39 g/mol
Exact Mass441.08
IUPAC NameN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]benzenesulfonamide
SMILESCCC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C18H17F6NO3S/c1-2-16(26,18(22,23)24)13-8-10-14(11-9-13)25(12-17(19,20)21)29(27,28)15-6-4-3-5-7-15/h3-11,26H,2,12H2,1H3
InChIKeyJXXXEUFWXBYGGF-UHFFFAOYSA-N
XLogP4.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 54.60
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-hydroxybutan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]benzenesulfonamide (CID 24776333) is N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]benzenesulfonamide is CCC(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-hydroxybutan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is JXXXEUFWXBYGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6NO3S/c1-2-16(26,18(22,23)24)13-8-10-14(11-9-13)25(12-17(19,20)21)29(27,28)15-6-4-3-5-7-15/h3-11,26H,2,12H2,1H3.
What are the key properties of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]benzenesulfonamide?
N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 441.39 g/mol, XLogP of 4.60, 6 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-hydroxybutan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24776333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).