N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide

C20H22F3NO3S — CID 70223134

IUPACN-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCc2cc(COc3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C20H22F3NO3S/c1-13(2)28(25,26)24-18-10-8-15-11-14(7-9-16(15)18)12-27-19-6-4-3-5-17(19)20(21,22)23/h3-7,9,11,13,18,24H,8,10,12H2,1-2H3
InChIKeyOAHQOHWDRXJWKA-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.60
Rot. Bonds6

About N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide

N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide (PubChem CID 70223134) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide
PubChem CID70223134
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC NameN-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCc2cc(COc3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C20H22F3NO3S/c1-13(2)28(25,26)24-18-10-8-15-11-14(7-9-16(15)18)12-27-19-6-4-3-5-17(19)20(21,22)23/h3-7,9,11,13,18,24H,8,10,12H2,1-2H3
InChIKeyOAHQOHWDRXJWKA-UHFFFAOYSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide?
The IUPAC name of N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide (CID 70223134) is N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCc2cc(COc3ccccc3C(F)(F)F)ccc21.
What is the InChIKey of N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide?
The InChIKey is OAHQOHWDRXJWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c1-13(2)28(25,26)24-18-10-8-15-11-14(7-9-16(15)18)12-27-19-6-4-3-5-17(19)20(21,22)23/h3-7,9,11,13,18,24H,8,10,12H2,1-2H3.
What are the key properties of N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide?
N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide has a molecular weight of 413.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-inden-1-yl]propane-2-sulfonamide is sourced from PubChem (CID 70223134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).