2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide

C15H18F3NO2S — CID 135377990

IUPAC2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide
SMILESC[C@@H](NS(=O)C(C)(C)C)c1cc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C15H18F3NO2S/c1-9(19-22(20)14(2,3)4)13-8-10-7-11(15(16,17)18)5-6-12(10)21-13/h5-9,19H,1-4H3/t9-,22?/m1/s1
InChIKeyNTUSSMWQAOBUOZ-FKRFUDFQSA-N
MW333.38 g/mol
LogP4.56
Rot. Bonds3

About 2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide

2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide (PubChem CID 135377990) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide
PubChem CID135377990
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide
SMILESC[C@@H](NS(=O)C(C)(C)C)c1cc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C15H18F3NO2S/c1-9(19-22(20)14(2,3)4)13-8-10-7-11(15(16,17)18)5-6-12(10)21-13/h5-9,19H,1-4H3/t9-,22?/m1/s1
InChIKeyNTUSSMWQAOBUOZ-FKRFUDFQSA-N
XLogP4.56
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-hydroxy-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetate
CID 115072049
(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 118492083
N-methyl-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propan-2-amine
CID 117195061
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 9194058
(S)-N-[(1R)-1-dibenzofuran-2-ylethyl]-2-methylpropane-2-sulfinamide
CID 176891324
(S)-N-[(1R)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 71288215
2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
CID 170993675
2-methyl-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]propane-2-sulfinamide
CID 134229696
(S)-2-methyl-N-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]propane-2-sulfinamide
CID 134237967
5-tert-butyl-2-(trifluoromethyl)-1-benzofuran
CID 171548664
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707
2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide
CID 102405355

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide (CID 135377990) is 2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide is C[C@@H](NS(=O)C(C)(C)C)c1cc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide?
The InChIKey is NTUSSMWQAOBUOZ-FKRFUDFQSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c1-9(19-22(20)14(2,3)4)13-8-10-7-11(15(16,17)18)5-6-12(10)21-13/h5-9,19H,1-4H3/t9-,22?/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide?
2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide has a molecular weight of 333.38 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]propane-2-sulfinamide is sourced from PubChem (CID 135377990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).