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

C16H13F6NO3S — CID 24776331

IUPACN-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C16H13F6NO3S/c17-15(18,19)10-23(27(25,26)13-4-2-1-3-5-13)12-8-6-11(7-9-12)14(24)16(20,21)22/h1-9,14,24H,10H2
InChIKeyYKHCWWRCGHFHFR-UHFFFAOYSA-N
MW413.34 g/mol
LogP4.04
Rot. Bonds5

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

N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide (PubChem CID 24776331) has the molecular formula C16H13F6NO3S and a molecular weight of 413.34 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide
PubChem CID24776331
Molecular FormulaC16H13F6NO3S
Molecular Weight413.34 g/mol
Exact Mass413.05
IUPAC NameN-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C16H13F6NO3S/c17-15(18,19)10-23(27(25,26)13-4-2-1-3-5-13)12-8-6-11(7-9-12)14(24)16(20,21)22/h1-9,14,24H,10H2
InChIKeyYKHCWWRCGHFHFR-UHFFFAOYSA-N
XLogP4.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.04
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-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide (CID 24776331) is N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)C(F)(F)F)cc1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide?
The InChIKey is YKHCWWRCGHFHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO3S/c17-15(18,19)10-23(27(25,26)13-4-2-1-3-5-13)12-8-6-11(7-9-12)14(24)16(20,21)22/h1-9,14,24H,10H2.
What are the key properties of N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide?
N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide has a molecular weight of 413.34 g/mol, XLogP of 4.04, 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-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24776331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).