N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide

C21H26F3NO2S — CID 69039823

IUPACN-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCOc1cccc(C(CCc2ccc(C(F)(F)F)cc2)NS(=O)C(C)(C)C)c1
InChIInChI=1S/C21H26F3NO2S/c1-20(2,3)28(26)25-19(16-6-5-7-18(14-16)27-4)13-10-15-8-11-17(12-9-15)21(22,23)24/h5-9,11-12,14,19,25H,10,13H2,1-4H3
InChIKeyQUIHFXSNUGKYBY-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.44
Rot. Bonds7

About N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide

N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 69039823) has the molecular formula C21H26F3NO2S and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide
PubChem CID69039823
Molecular FormulaC21H26F3NO2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC NameN-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCOc1cccc(C(CCc2ccc(C(F)(F)F)cc2)NS(=O)C(C)(C)C)c1
InChIInChI=1S/C21H26F3NO2S/c1-20(2,3)28(26)25-19(16-6-5-7-18(14-16)27-4)13-10-15-8-11-17(12-9-15)21(22,23)24/h5-9,11-12,14,19,25H,10,13H2,1-4H3
InChIKeyQUIHFXSNUGKYBY-UHFFFAOYSA-N
XLogP5.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide (CID 69039823) is N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide is COc1cccc(C(CCc2ccc(C(F)(F)F)cc2)NS(=O)C(C)(C)C)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QUIHFXSNUGKYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO2S/c1-20(2,3)28(26)25-19(16-6-5-7-18(14-16)27-4)13-10-15-8-11-17(12-9-15)21(22,23)24/h5-9,11-12,14,19,25H,10,13H2,1-4H3.
What are the key properties of N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide?
N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 413.51 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 69039823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).