2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide

C22H26F3NO4S — CID 102597881

IUPAC2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
SMILESCOc1ccc(C(=O)C[C@](NS(=O)C(C)(C)C)(c2ccc(OC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO4S/c1-20(2,3)31(28)26-21(22(23,24)25,16-8-12-18(30-5)13-9-16)14-19(27)15-6-10-17(29-4)11-7-15/h6-13,26H,14H2,1-5H3/t21-,31?/m0/s1
InChIKeyUSUVZHXWYLYPRT-FEAGIOCNSA-N
MW457.51 g/mol
LogP4.79
Rot. Bonds8

About 2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide

2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide (PubChem CID 102597881) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
PubChem CID102597881
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
SMILESCOc1ccc(C(=O)C[C@](NS(=O)C(C)(C)C)(c2ccc(OC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO4S/c1-20(2,3)31(28)26-21(22(23,24)25,16-8-12-18(30-5)13-9-16)14-19(27)15-6-10-17(29-4)11-7-15/h6-13,26H,14H2,1-5H3/t21-,31?/m0/s1
InChIKeyUSUVZHXWYLYPRT-FEAGIOCNSA-N
XLogP4.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide with MolForge

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Related Compounds

tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate
CID 71560252
6-amino-1-(4-methoxyphenyl)-4,4-dimethylhexan-1-one
CID 116574854
ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
CID 71560373
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
N-(1-amino-2-methylpropan-2-yl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 119523024
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
2,2,3,3,3-pentafluoro-N-[2-(4-methoxyphenyl)-2-oxoethyl]propanamide
CID 584711
N'-(3,3-dimethylbutanoyl)-4-methoxybenzohydrazide
CID 27169274
1-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]propan-1-one
CID 975228
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854515
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide (CID 102597881) is 2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide is COc1ccc(C(=O)C[C@](NS(=O)C(C)(C)C)(c2ccc(OC)cc2)C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
The InChIKey is USUVZHXWYLYPRT-FEAGIOCNSA-N. The full InChI is InChI=1S/C22H26F3NO4S/c1-20(2,3)31(28)26-21(22(23,24)25,16-8-12-18(30-5)13-9-16)14-19(27)15-6-10-17(29-4)11-7-15/h6-13,26H,14H2,1-5H3/t21-,31?/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide has a molecular weight of 457.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 102597881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).