N-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

C17H15F6NO3S — CID 72724689

IUPACN-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCCN(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15F6NO3S/c1-2-24(28(26,27)14-9-4-3-5-10-14)13-8-6-7-12(11-13)15(25,16(18,19)20)17(21,22)23/h3-11,25H,2H2,1H3
InChIKeyRFYRQUVYJKXDJO-UHFFFAOYSA-N
MW427.37 g/mol
LogP4.21
Rot. Bonds5

About N-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

N-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 72724689) has the molecular formula C17H15F6NO3S and a molecular weight of 427.37 g/mol. Its IUPAC name is N-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID72724689
Molecular FormulaC17H15F6NO3S
Molecular Weight427.37 g/mol
Exact Mass427.07
IUPAC NameN-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCCN(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15F6NO3S/c1-2-24(28(26,27)14-9-4-3-5-10-14)13-8-6-7-12(11-13)15(25,16(18,19)20)17(21,22)23/h3-11,25H,2H2,1H3
InChIKeyRFYRQUVYJKXDJO-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-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 72724689) is N-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is CCN(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is RFYRQUVYJKXDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6NO3S/c1-2-24(28(26,27)14-9-4-3-5-10-14)13-8-6-7-12(11-13)15(25,16(18,19)20)17(21,22)23/h3-11,25H,2H2,1H3.
What are the key properties of N-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
N-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-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-ethyl-N-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 72724689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).