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

C20H24F3NO3S — CID 134949931

IUPAC2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide
SMILESCc1ccc([C@H](NS(=O)(=O)C(C)(C)C)[C@](O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO3S/c1-14-10-12-15(13-11-14)17(24-28(26,27)18(2,3)4)19(25,20(21,22)23)16-8-6-5-7-9-16/h5-13,17,24-25H,1-4H3/t17-,19+/m0/s1
InChIKeyPUEZYWOYRQACGD-PKOBYXMFSA-N
MW415.48 g/mol
LogP4.20
Rot. Bonds5

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

2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide (PubChem CID 134949931) 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-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide
PubChem CID134949931
Molecular FormulaC20H24F3NO3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide
SMILESCc1ccc([C@H](NS(=O)(=O)C(C)(C)C)[C@](O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO3S/c1-14-10-12-15(13-11-14)17(24-28(26,27)18(2,3)4)19(25,20(21,22)23)16-8-6-5-7-9-16/h5-13,17,24-25H,1-4H3/t17-,19+/m0/s1
InChIKeyPUEZYWOYRQACGD-PKOBYXMFSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl)-N-methylbenzenesulfonamide
CID 44409143
N-[(2S)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 3246205
N-(2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 242440
1-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)methanesulfonamide
CID 71781996
(S)-1,1,1-trifluoro-3-(4-fluoro-3-tolylsulfonylamino)-2-phenyl-2-propanol
CID 95367399
(S)-1-cyclopropyl-1-phenyl-2-[p-(trifluoromethyl)phenylsulfonylamino]-1-ethanol
CID 95379531
(R)-2-(4-biphenylyl)-1-(m-fluorophenylsulfonylamino)-2-propanol
CID 96351487
(R)-2-(4-biphenylyl)-1-[(p-fluorophenyl)methylsulfonylamino]-2-propanol
CID 96351493
{[p-(trifluoromethyl)phenyl]methylsulfonyl}[(R)-2-methoxy-2-phenylbutyl]amine
CID 97428660
4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 11100455
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) phenyl)-N-(2,2,2-trifluoroethyl) benzenesulfonamide
CID 129852914
(s)-N-(1-hydroxy-1,1-bis(4-(trifluoromethyl)phenyl)propan-2-yl)methanesulfonamide
CID 129882786

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide (CID 134949931) is 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide is Cc1ccc([C@H](NS(=O)(=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-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide?
The InChIKey is PUEZYWOYRQACGD-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H24F3NO3S/c1-14-10-12-15(13-11-14)17(24-28(26,27)18(2,3)4)19(25,20(21,22)23)16-8-6-5-7-9-16/h5-13,17,24-25H,1-4H3/t17-,19+/m0/s1.
What are the key properties of 2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide?
2-methyl-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide has a molecular weight of 415.48 g/mol, XLogP of 4.20, 5 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-methylphenyl)-2-phenylpropyl]propane-2-sulfonamide is sourced from PubChem (CID 134949931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).