(R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide

C13H17FN2O2S — CID 135201901

IUPAC(R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](CC#N)c1cc(F)ccc1O
InChIInChI=1S/C13H17FN2O2S/c1-13(2,3)19(18)16-11(6-7-15)10-8-9(14)4-5-12(10)17/h4-5,8,11,16-17H,6H2,1-3H3/t11-,19+/m0/s1
InChIKeyYWESJWLGVWQQPS-JEOXALJRSA-N
MW284.36 g/mol
LogP2.54
Rot. Bonds4

About (R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 135201901) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is (R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID135201901
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name(R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](CC#N)c1cc(F)ccc1O
InChIInChI=1S/C13H17FN2O2S/c1-13(2,3)19(18)16-11(6-7-15)10-8-9(14)4-5-12(10)17/h4-5,8,11,16-17H,6H2,1-3H3/t11-,19+/m0/s1
InChIKeyYWESJWLGVWQQPS-JEOXALJRSA-N
XLogP2.54
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 135201901) is (R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](CC#N)c1cc(F)ccc1O.
What is the InChIKey of (R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is YWESJWLGVWQQPS-JEOXALJRSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-13(2,3)19(18)16-11(6-7-15)10-8-9(14)4-5-12(10)17/h4-5,8,11,16-17H,6H2,1-3H3/t11-,19+/m0/s1.
What are the key properties of (R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 284.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135201901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).