2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone

C16H21NO4S — CID 157080999

IUPAC2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone
SMILESCS(=O)(=O)N1CCC2(CCc3ccc(C(=O)CO)cc3C2)C1
InChIInChI=1S/C16H21NO4S/c1-22(20,21)17-7-6-16(11-17)5-4-12-2-3-13(15(19)10-18)8-14(12)9-16/h2-3,8,18H,4-7,9-11H2,1H3
InChIKeyADNPEGMCSDFLET-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.00
Rot. Bonds3

About 2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone

2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone (PubChem CID 157080999) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone.

Molecular Properties

Compound Name2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone
PubChem CID157080999
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone
SMILESCS(=O)(=O)N1CCC2(CCc3ccc(C(=O)CO)cc3C2)C1
InChIInChI=1S/C16H21NO4S/c1-22(20,21)17-7-6-16(11-17)5-4-12-2-3-13(15(19)10-18)8-14(12)9-16/h2-3,8,18H,4-7,9-11H2,1H3
InChIKeyADNPEGMCSDFLET-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone?
The IUPAC name of 2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone (CID 157080999) is 2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone.
What is the SMILES notation for 2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone?
The canonical SMILES for 2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone is CS(=O)(=O)N1CCC2(CCc3ccc(C(=O)CO)cc3C2)C1.
What is the InChIKey of 2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone?
The InChIKey is ADNPEGMCSDFLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-22(20,21)17-7-6-16(11-17)5-4-12-2-3-13(15(19)10-18)8-14(12)9-16/h2-3,8,18H,4-7,9-11H2,1H3.
What are the key properties of 2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone?
2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone has a molecular weight of 323.41 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone is sourced from PubChem (CID 157080999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).