N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide

C15H11BrF5NO4S — CID 151246412

IUPACN-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2cccc(C(F)(F)F)c2)c(Br)c1CO)C(F)F
InChIInChI=1S/C15H11BrF5NO4S/c16-13-10(7-23)11(22-27(24,25)14(17)18)4-5-12(13)26-9-3-1-2-8(6-9)15(19,20)21/h1-6,14,22-23H,7H2
InChIKeyNRKBFBZURCGJGO-UHFFFAOYSA-N
MW476.22 g/mol
LogP4.72
Rot. Bonds6

About N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 151246412) has the molecular formula C15H11BrF5NO4S and a molecular weight of 476.22 g/mol. Its IUPAC name is N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID151246412
Molecular FormulaC15H11BrF5NO4S
Molecular Weight476.22 g/mol
Exact Mass474.95
IUPAC NameN-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2cccc(C(F)(F)F)c2)c(Br)c1CO)C(F)F
InChIInChI=1S/C15H11BrF5NO4S/c16-13-10(7-23)11(22-27(24,25)14(17)18)4-5-12(13)26-9-3-1-2-8(6-9)15(19,20)21/h1-6,14,22-23H,7H2
InChIKeyNRKBFBZURCGJGO-UHFFFAOYSA-N
XLogP4.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.22
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 151246412) is N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide is O=S(=O)(Nc1ccc(Oc2cccc(C(F)(F)F)c2)c(Br)c1CO)C(F)F.
What is the InChIKey of N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is NRKBFBZURCGJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF5NO4S/c16-13-10(7-23)11(22-27(24,25)14(17)18)4-5-12(13)26-9-3-1-2-8(6-9)15(19,20)21/h1-6,14,22-23H,7H2.
What are the key properties of N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide?
N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 476.22 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 151246412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).