2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide

C20H20F6N2O4S — CID 125497395

IUPAC2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
SMILESCS(=O)(=O)CC(=O)NCc1ccc(NC[C@@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C20H20F6N2O4S/c1-33(31,32)11-17(29)27-10-13-5-7-16(8-6-13)28-12-18(30,20(24,25)26)14-3-2-4-15(9-14)19(21,22)23/h2-9,28,30H,10-12H2,1H3,(H,27,29)/t18-/m1/s1
InChIKeyKZLAWBPSETWHPZ-GOSISDBHSA-N
MW498.45 g/mol
LogP3.23
Rot. Bonds8

About 2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide

2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide (PubChem CID 125497395) has the molecular formula C20H20F6N2O4S and a molecular weight of 498.45 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
PubChem CID125497395
Molecular FormulaC20H20F6N2O4S
Molecular Weight498.45 g/mol
Exact Mass498.10
IUPAC Name2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
SMILESCS(=O)(=O)CC(=O)NCc1ccc(NC[C@@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C20H20F6N2O4S/c1-33(31,32)11-17(29)27-10-13-5-7-16(8-6-13)28-12-18(30,20(24,25)26)14-3-2-4-15(9-14)19(21,22)23/h2-9,28,30H,10-12H2,1H3,(H,27,29)/t18-/m1/s1
InChIKeyKZLAWBPSETWHPZ-GOSISDBHSA-N
XLogP3.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide?
The IUPAC name of 2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide (CID 125497395) is 2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide.
What is the SMILES notation for 2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide?
The canonical SMILES for 2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide is CS(=O)(=O)CC(=O)NCc1ccc(NC[C@@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1.
What is the InChIKey of 2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide?
The InChIKey is KZLAWBPSETWHPZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20F6N2O4S/c1-33(31,32)11-17(29)27-10-13-5-7-16(8-6-13)28-12-18(30,20(24,25)26)14-3-2-4-15(9-14)19(21,22)23/h2-9,28,30H,10-12H2,1H3,(H,27,29)/t18-/m1/s1.
What are the key properties of 2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide?
2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide has a molecular weight of 498.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide is sourced from PubChem (CID 125497395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).