N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide

C18H17F6NO4S — CID 72722443

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17F6NO4S/c1-29-12-11-25(30(27,28)15-5-3-2-4-6-15)14-9-7-13(8-10-14)16(26,17(19,20)21)18(22,23)24/h2-10,26H,11-12H2,1H3
InChIKeyXNIYLIPFJPHQSS-UHFFFAOYSA-N
MW457.39 g/mol
LogP3.84
Rot. Bonds7

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 72722443) has the molecular formula C18H17F6NO4S and a molecular weight of 457.39 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID72722443
Molecular FormulaC18H17F6NO4S
Molecular Weight457.39 g/mol
Exact Mass457.08
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17F6NO4S/c1-29-12-11-25(30(27,28)15-5-3-2-4-6-15)14-9-7-13(8-10-14)16(26,17(19,20)21)18(22,23)24/h2-10,26H,11-12H2,1H3
InChIKeyXNIYLIPFJPHQSS-UHFFFAOYSA-N
XLogP3.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide (CID 72722443) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide is COCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is XNIYLIPFJPHQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6NO4S/c1-29-12-11-25(30(27,28)15-5-3-2-4-6-15)14-9-7-13(8-10-14)16(26,17(19,20)21)18(22,23)24/h2-10,26H,11-12H2,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 457.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 72722443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).