2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide

C20H24F3NO3S — CID 122214260

IUPAC2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide
SMILESCOc1ccc([C@H](NS(=O)C(C)(C)C)[C@](O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO3S/c1-18(2,3)28(26)24-17(14-10-12-16(27-4)13-11-14)19(25,20(21,22)23)15-8-6-5-7-9-15/h5-13,17,24-25H,1-4H3/t17-,19+,28?/m0/s1
InChIKeyDJYVYSATFUMBSP-FSWKRZOFSA-N
MW415.48 g/mol
LogP4.24
Rot. Bonds6

About 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide

2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide (PubChem CID 122214260) has the molecular formula C20H24F3NO3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide
PubChem CID122214260
Molecular FormulaC20H24F3NO3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide
SMILESCOc1ccc([C@H](NS(=O)C(C)(C)C)[C@](O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO3S/c1-18(2,3)28(26)24-17(14-10-12-16(27-4)13-11-14)19(25,20(21,22)23)15-8-6-5-7-9-15/h5-13,17,24-25H,1-4H3/t17-,19+,28?/m0/s1
InChIKeyDJYVYSATFUMBSP-FSWKRZOFSA-N
XLogP4.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide with MolForge

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Related Compounds

(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 134941098
N-(2,2-difluoro-3-hydroxy-1-phenylpropyl)-2-methylpropane-2-sulfinamide
CID 121314661
(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597619
(R)-N-[(1R)-2-[2-(2-hydroxyethyl)phenyl]-1-(4-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 46845201
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 102258355
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 161379144
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propane-2-sulfinamide
CID 156875474
2-(benzenesulfinyl)-2,2-difluoro-1-(4-methoxyphenyl)ethanol
CID 11638185
N-[(R)-(2-ditert-butylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 162393889
2-(4-methoxyanilino)-1,1-diphenylethanol
CID 101160453
2-methyl-N-[1-(4-naphthalen-2-yloxyphenyl)ethyl]propane-2-sulfinamide
CID 154591461
(R)-2-methyl-N-[1-(4-naphthalen-2-yloxyphenyl)ethyl]propane-2-sulfinamide
CID 151330065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide (CID 122214260) is 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide is COc1ccc([C@H](NS(=O)C(C)(C)C)[C@](O)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide?
The InChIKey is DJYVYSATFUMBSP-FSWKRZOFSA-N. The full InChI is InChI=1S/C20H24F3NO3S/c1-18(2,3)28(26)24-17(14-10-12-16(27-4)13-11-14)19(25,20(21,22)23)15-8-6-5-7-9-15/h5-13,17,24-25H,1-4H3/t17-,19+,28?/m0/s1.
What are the key properties of 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide?
2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide has a molecular weight of 415.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methoxyphenyl)-2-phenylpropyl]propane-2-sulfinamide is sourced from PubChem (CID 122214260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).