2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide

C16H22F5NO2S — CID 90373036

IUPAC2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide
SMILESCc1cccc([C@](CF)(C[C@H](O)C(F)(F)F)NS(=O)C(C)(C)C)c1F
InChIInChI=1S/C16H22F5NO2S/c1-10-6-5-7-11(13(10)18)15(9-17,8-12(23)16(19,20)21)22-25(24)14(2,3)4/h5-7,12,22-23H,8-9H2,1-4H3/t12-,15+,25?/m0/s1
InChIKeySOCSIXPZHRXWKN-JBFDDYGKSA-N
MW387.41 g/mol
LogP3.66
Rot. Bonds6

About 2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide

2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide (PubChem CID 90373036) has the molecular formula C16H22F5NO2S and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide
PubChem CID90373036
Molecular FormulaC16H22F5NO2S
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Name2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide
SMILESCc1cccc([C@](CF)(C[C@H](O)C(F)(F)F)NS(=O)C(C)(C)C)c1F
InChIInChI=1S/C16H22F5NO2S/c1-10-6-5-7-11(13(10)18)15(9-17,8-12(23)16(19,20)21)22-25(24)14(2,3)4/h5-7,12,22-23H,8-9H2,1-4H3/t12-,15+,25?/m0/s1
InChIKeySOCSIXPZHRXWKN-JBFDDYGKSA-N
XLogP3.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide (CID 90373036) is 2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide is Cc1cccc([C@](CF)(C[C@H](O)C(F)(F)F)NS(=O)C(C)(C)C)c1F.
What is the InChIKey of 2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide?
The InChIKey is SOCSIXPZHRXWKN-JBFDDYGKSA-N. The full InChI is InChI=1S/C16H22F5NO2S/c1-10-6-5-7-11(13(10)18)15(9-17,8-12(23)16(19,20)21)22-25(24)14(2,3)4/h5-7,12,22-23H,8-9H2,1-4H3/t12-,15+,25?/m0/s1.
What are the key properties of 2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide?
2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide has a molecular weight of 387.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S,4S)-1,5,5,5-tetrafluoro-2-(2-fluoro-3-methylphenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 90373036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).