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

C16H13F6NO3S — CID 10112384

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13F6NO3S/c1-23(27(25,26)13-5-3-2-4-6-13)12-9-7-11(8-10-12)14(24,15(17,18)19)16(20,21)22/h2-10,24H,1H3
InChIKeyCNVKZYLQZYULJV-UHFFFAOYSA-N
MW413.34 g/mol
LogP3.82
Rot. Bonds4

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

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide (PubChem CID 10112384) has the molecular formula C16H13F6NO3S and a molecular weight of 413.34 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
PubChem CID10112384
Molecular FormulaC16H13F6NO3S
Molecular Weight413.34 g/mol
Exact Mass413.05
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13F6NO3S/c1-23(27(25,26)13-5-3-2-4-6-13)12-9-7-11(8-10-12)14(24,15(17,18)19)16(20,21)22/h2-10,24H,1H3
InChIKeyCNVKZYLQZYULJV-UHFFFAOYSA-N
XLogP3.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-methylbenzenesulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide (CID 10112384) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide is CN(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-methylbenzenesulfonamide?
The InChIKey is CNVKZYLQZYULJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO3S/c1-23(27(25,26)13-5-3-2-4-6-13)12-9-7-11(8-10-12)14(24,15(17,18)19)16(20,21)22/h2-10,24H,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide has a molecular weight of 413.34 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylbenzenesulfonamide is sourced from PubChem (CID 10112384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).