(2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide

C14H19FN2O2S2 — CID 97232295

IUPAC(2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide
SMILESC[C@@H]1SCCN(C(=O)Nc2ccc([S@](C)=O)c(F)c2)[C@@H]1C
InChIInChI=1S/C14H19FN2O2S2/c1-9-10(2)20-7-6-17(9)14(18)16-11-4-5-13(21(3)19)12(15)8-11/h4-5,8-10H,6-7H2,1-3H3,(H,16,18)/t9-,10+,21+/m1/s1
InChIKeyFFMLLJVILHFQNQ-ULQSSITMSA-N
MW330.45 g/mol
LogP2.92
Rot. Bonds2

About (2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide

(2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide (PubChem CID 97232295) has the molecular formula C14H19FN2O2S2 and a molecular weight of 330.45 g/mol. Its IUPAC name is (2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide
PubChem CID97232295
Molecular FormulaC14H19FN2O2S2
Molecular Weight330.45 g/mol
Exact Mass330.09
IUPAC Name(2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide
SMILESC[C@@H]1SCCN(C(=O)Nc2ccc([S@](C)=O)c(F)c2)[C@@H]1C
InChIInChI=1S/C14H19FN2O2S2/c1-9-10(2)20-7-6-17(9)14(18)16-11-4-5-13(21(3)19)12(15)8-11/h4-5,8-10H,6-7H2,1-3H3,(H,16,18)/t9-,10+,21+/m1/s1
InChIKeyFFMLLJVILHFQNQ-ULQSSITMSA-N
XLogP2.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide?
The IUPAC name of (2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide (CID 97232295) is (2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide.
What is the SMILES notation for (2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide?
The canonical SMILES for (2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide is C[C@@H]1SCCN(C(=O)Nc2ccc([S@](C)=O)c(F)c2)[C@@H]1C.
What is the InChIKey of (2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide?
The InChIKey is FFMLLJVILHFQNQ-ULQSSITMSA-N. The full InChI is InChI=1S/C14H19FN2O2S2/c1-9-10(2)20-7-6-17(9)14(18)16-11-4-5-13(21(3)19)12(15)8-11/h4-5,8-10H,6-7H2,1-3H3,(H,16,18)/t9-,10+,21+/m1/s1.
What are the key properties of (2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide?
(2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-2,3-dimethylthiomorpholine-4-carboxamide is sourced from PubChem (CID 97232295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).