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

C19H19F6NO3S — CID 24776334

IUPACN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]benzenesulfonamide
SMILESCCCC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C19H19F6NO3S/c1-2-12-17(27,19(23,24)25)14-8-10-15(11-9-14)26(13-18(20,21)22)30(28,29)16-6-4-3-5-7-16/h3-11,27H,2,12-13H2,1H3
InChIKeyREGGUSMKWKQUJO-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.99
Rot. Bonds7

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

N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]benzenesulfonamide (PubChem CID 24776334) has the molecular formula C19H19F6NO3S and a molecular weight of 455.42 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]benzenesulfonamide
PubChem CID24776334
Molecular FormulaC19H19F6NO3S
Molecular Weight455.42 g/mol
Exact Mass455.10
IUPAC NameN-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]benzenesulfonamide
SMILESCCCC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C19H19F6NO3S/c1-2-12-17(27,19(23,24)25)14-8-10-15(11-9-14)26(13-18(20,21)22)30(28,29)16-6-4-3-5-7-16/h3-11,27H,2,12-13H2,1H3
InChIKeyREGGUSMKWKQUJO-UHFFFAOYSA-N
XLogP4.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.99
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-hydroxypentan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]benzenesulfonamide (CID 24776334) is N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]benzenesulfonamide is CCCC(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-hydroxypentan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is REGGUSMKWKQUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6NO3S/c1-2-12-17(27,19(23,24)25)14-8-10-15(11-9-14)26(13-18(20,21)22)30(28,29)16-6-4-3-5-7-16/h3-11,27H,2,12-13H2,1H3.
What are the key properties of N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]benzenesulfonamide?
N-(2,2,2-trifluoroethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 455.42 g/mol, XLogP of 4.99, 7 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-hydroxypentan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24776334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).