2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone

C22H25NO4S — CID 159631864

IUPAC2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCC3(CCc4ccc(C(=O)CO)cc4C3)C2)cc1
InChIInChI=1S/C22H25NO4S/c1-16-2-6-20(7-3-16)28(26,27)23-11-10-22(15-23)9-8-17-4-5-18(21(25)14-24)12-19(17)13-22/h2-7,12,24H,8-11,13-15H2,1H3
InChIKeyPNQWGUYTBRYIEN-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.74
Rot. Bonds4

About 2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone

2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone (PubChem CID 159631864) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone
PubChem CID159631864
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCC3(CCc4ccc(C(=O)CO)cc4C3)C2)cc1
InChIInChI=1S/C22H25NO4S/c1-16-2-6-20(7-3-16)28(26,27)23-11-10-22(15-23)9-8-17-4-5-18(21(25)14-24)12-19(17)13-22/h2-7,12,24H,8-11,13-15H2,1H3
InChIKeyPNQWGUYTBRYIEN-UHFFFAOYSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[1-[(3S,4S)-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone
CID 134940669
1-[2-[3-(4-Fluorophenyl)phenyl]sulfonyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone
CID 58147247
2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone
CID 58147296
1-[3-[3-(4-Fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone
CID 58147315
1-[4,4-Dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydroisoquinolin-6-yl]-2-hydroxyethanone
CID 58147393
2-[4-[4-[Ethyl(propyl)sulfamoyl]benzoyl]-6-fluoronaphthalen-2-yl]acetic acid
CID 59350856
1-[4-[1-[(3S,4S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethenyl]phenyl]ethanone
CID 24827830
2-Hydroxy-1-[7-(4-piperidin-1-ylsulfonylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone
CID 58055340
methyl 1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
CID 122629429
1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone
CID 147115987
2-[4-(2-Hydroxyacetyl)phenyl]-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)ethanone
CID 152912303
2-hydroxy-1-(1'-methylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)ethanone
CID 157080999

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone (CID 159631864) is 2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCC3(CCc4ccc(C(=O)CO)cc4C3)C2)cc1.
What is the InChIKey of 2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone?
The InChIKey is PNQWGUYTBRYIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-16-2-6-20(7-3-16)28(26,27)23-11-10-22(15-23)9-8-17-4-5-18(21(25)14-24)12-19(17)13-22/h2-7,12,24H,8-11,13-15H2,1H3.
What are the key properties of 2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone?
2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone has a molecular weight of 399.51 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[1'-(4-methylphenyl)sulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone is sourced from PubChem (CID 159631864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).