(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide

C15H20F3NO2S — CID 167376084

IUPAC(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/S(=O)C(C)(C)C)c1cccc(C(F)(F)C(C)O)c1F
InChIInChI=1S/C15H20F3NO2S/c1-9(19-22(21)14(3,4)5)11-7-6-8-12(13(11)16)15(17,18)10(2)20/h6-8,10,20H,1-5H3/b19-9-
InChIKeyBMTOVOQFNUTMRZ-OCKHKDLRSA-N
MW335.39 g/mol
LogP3.57
Rot. Bonds4

About (NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide

(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 167376084) has the molecular formula C15H20F3NO2S and a molecular weight of 335.39 g/mol. Its IUPAC name is (NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID167376084
Molecular FormulaC15H20F3NO2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/S(=O)C(C)(C)C)c1cccc(C(F)(F)C(C)O)c1F
InChIInChI=1S/C15H20F3NO2S/c1-9(19-22(21)14(3,4)5)11-7-6-8-12(13(11)16)15(17,18)10(2)20/h6-8,10,20H,1-5H3/b19-9-
InChIKeyBMTOVOQFNUTMRZ-OCKHKDLRSA-N
XLogP3.57
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide (CID 167376084) is (NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N/S(=O)C(C)(C)C)c1cccc(C(F)(F)C(C)O)c1F.
What is the InChIKey of (NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is BMTOVOQFNUTMRZ-OCKHKDLRSA-N. The full InChI is InChI=1S/C15H20F3NO2S/c1-9(19-22(21)14(3,4)5)11-7-6-8-12(13(11)16)15(17,18)10(2)20/h6-8,10,20H,1-5H3/b19-9-.
What are the key properties of (NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 335.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167376084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).