N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide

C17H23F3N2O2S — CID 67468356

IUPACN-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@](NS(=O)C(C)(C)C)(c1ccccc1F)C(F)(F)COCC#N
InChIInChI=1S/C17H23F3N2O2S/c1-5-16(22-25(23)15(2,3)4,13-8-6-7-9-14(13)18)17(19,20)12-24-11-10-21/h6-9,22H,5,11-12H2,1-4H3/t16-,25?/m1/s1
InChIKeyVMCXDTPXKCTIBU-ZRTDVJLTSA-N
MW376.44 g/mol
LogP3.66
Rot. Bonds8

About N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide

N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 67468356) has the molecular formula C17H23F3N2O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID67468356
Molecular FormulaC17H23F3N2O2S
Molecular Weight376.44 g/mol
Exact Mass376.14
IUPAC NameN-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@](NS(=O)C(C)(C)C)(c1ccccc1F)C(F)(F)COCC#N
InChIInChI=1S/C17H23F3N2O2S/c1-5-16(22-25(23)15(2,3)4,13-8-6-7-9-14(13)18)17(19,20)12-24-11-10-21/h6-9,22H,5,11-12H2,1-4H3/t16-,25?/m1/s1
InChIKeyVMCXDTPXKCTIBU-ZRTDVJLTSA-N
XLogP3.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide (CID 67468356) is N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide is CC[C@@](NS(=O)C(C)(C)C)(c1ccccc1F)C(F)(F)COCC#N.
What is the InChIKey of N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is VMCXDTPXKCTIBU-ZRTDVJLTSA-N. The full InChI is InChI=1S/C17H23F3N2O2S/c1-5-16(22-25(23)15(2,3)4,13-8-6-7-9-14(13)18)17(19,20)12-24-11-10-21/h6-9,22H,5,11-12H2,1-4H3/t16-,25?/m1/s1.
What are the key properties of N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 376.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(cyanomethoxy)-2,2-difluoro-3-(2-fluorophenyl)pentan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67468356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).