(3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]

C19H21NO3S — CID 100665673

IUPAC(3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCCS(=O)(=O)c1ccc(N2CC[C@]3(C2)OCc2ccccc23)cc1
InChIInChI=1S/C19H21NO3S/c1-2-24(21,22)17-9-7-16(8-10-17)20-12-11-19(14-20)18-6-4-3-5-15(18)13-23-19/h3-10H,2,11-14H2,1H3/t19-/m1/s1
InChIKeyZBBYHWOFSBOQCM-LJQANCHMSA-N
MW343.45 g/mol
LogP3.12
Rot. Bonds3

About (3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]

(3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] (PubChem CID 100665673) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine].

Molecular Properties

Compound Name(3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]
PubChem CID100665673
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCCS(=O)(=O)c1ccc(N2CC[C@]3(C2)OCc2ccccc23)cc1
InChIInChI=1S/C19H21NO3S/c1-2-24(21,22)17-9-7-16(8-10-17)20-12-11-19(14-20)18-6-4-3-5-15(18)13-23-19/h3-10H,2,11-14H2,1H3/t19-/m1/s1
InChIKeyZBBYHWOFSBOQCM-LJQANCHMSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The IUPAC name of (3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] (CID 100665673) is (3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine].
What is the SMILES notation for (3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The canonical SMILES for (3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] is CCS(=O)(=O)c1ccc(N2CC[C@]3(C2)OCc2ccccc23)cc1.
What is the InChIKey of (3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The InChIKey is ZBBYHWOFSBOQCM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-2-24(21,22)17-9-7-16(8-10-17)20-12-11-19(14-20)18-6-4-3-5-15(18)13-23-19/h3-10H,2,11-14H2,1H3/t19-/m1/s1.
What are the key properties of (3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
(3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] has a molecular weight of 343.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-(4-ethylsulfonylphenyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] is sourced from PubChem (CID 100665673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).