(3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine

C16H16F3NO6S2 — CID 99873570

IUPAC(3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(Cc1ccco1)[C@H]1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H16F3NO6S2/c17-16(18,19)26-12-3-5-14(6-4-12)28(23,24)20-8-7-15(10-20)27(21,22)11-13-2-1-9-25-13/h1-6,9,15H,7-8,10-11H2/t15-/m0/s1
InChIKeyAMBRUHDCHOCZSG-HNNXBMFYSA-N
MW439.43 g/mol
LogP2.56
Rot. Bonds6

About (3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine

(3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine (PubChem CID 99873570) has the molecular formula C16H16F3NO6S2 and a molecular weight of 439.43 g/mol. Its IUPAC name is (3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name(3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
PubChem CID99873570
Molecular FormulaC16H16F3NO6S2
Molecular Weight439.43 g/mol
Exact Mass439.04
IUPAC Name(3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(Cc1ccco1)[C@H]1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H16F3NO6S2/c17-16(18,19)26-12-3-5-14(6-4-12)28(23,24)20-8-7-15(10-20)27(21,22)11-13-2-1-9-25-13/h1-6,9,15H,7-8,10-11H2/t15-/m0/s1
InChIKeyAMBRUHDCHOCZSG-HNNXBMFYSA-N
XLogP2.56
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine?
The IUPAC name of (3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine (CID 99873570) is (3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for (3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine?
The canonical SMILES for (3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine is O=S(=O)(Cc1ccco1)[C@H]1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of (3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine?
The InChIKey is AMBRUHDCHOCZSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16F3NO6S2/c17-16(18,19)26-12-3-5-14(6-4-12)28(23,24)20-8-7-15(10-20)27(21,22)11-13-2-1-9-25-13/h1-6,9,15H,7-8,10-11H2/t15-/m0/s1.
What are the key properties of (3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine?
(3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine has a molecular weight of 439.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(furan-2-ylmethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 99873570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).