(3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone

C17H23NO4S — CID 71805523

IUPAC(3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1
InChIInChI=1S/C17H23NO4S/c1-23(20,21)15-7-10-18(13-15)16(19)17(8-11-22-12-9-17)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
InChIKeyPUPVTORSFFWNOH-UHFFFAOYSA-N
MW337.44 g/mol
LogP1.38
Rot. Bonds3

About (3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone

(3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone (PubChem CID 71805523) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name(3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone
PubChem CID71805523
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1
InChIInChI=1S/C17H23NO4S/c1-23(20,21)15-7-10-18(13-15)16(19)17(8-11-22-12-9-17)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
InChIKeyPUPVTORSFFWNOH-UHFFFAOYSA-N
XLogP1.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone?
The IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone (CID 71805523) is (3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for (3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for (3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone is CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1.
What is the InChIKey of (3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone?
The InChIKey is PUPVTORSFFWNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-23(20,21)15-7-10-18(13-15)16(19)17(8-11-22-12-9-17)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3.
What are the key properties of (3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone?
(3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone has a molecular weight of 337.44 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylpyrrolidin-1-yl)-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 71805523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).