(3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one

C20H21NO3S — CID 154713402

IUPAC(3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@]3(CC(=O)c4ccccc43)C2)cc1
InChIInChI=1S/C20H21NO3S/c1-14-7-9-16(10-8-14)25(23,24)21-12-15(2)20(13-21)11-19(22)17-5-3-4-6-18(17)20/h3-10,15H,11-13H2,1-2H3/t15-,20-/m1/s1
InChIKeyQRBLBIHAYWJEHY-FOIQADDNSA-N
MW355.46 g/mol
LogP3.16
Rot. Bonds2

About (3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one

(3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one (PubChem CID 154713402) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one
PubChem CID154713402
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@]3(CC(=O)c4ccccc43)C2)cc1
InChIInChI=1S/C20H21NO3S/c1-14-7-9-16(10-8-14)25(23,24)21-12-15(2)20(13-21)11-19(22)17-5-3-4-6-18(17)20/h3-10,15H,11-13H2,1-2H3/t15-,20-/m1/s1
InChIKeyQRBLBIHAYWJEHY-FOIQADDNSA-N
XLogP3.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 979406
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CID 271389
3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione
CID 154732725
2,7-Bis[(4-methylpiperidyl)sulfonyl]fluoren-9-one
CID 991357
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
1'-(4-Methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one
CID 135033718
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936053
N2,N2,N7,N7-tetraethyl-9-oxo-9H-fluorene-2,7-disulfonamide
CID 1099227
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538

Frequently Asked Questions

What is the IUPAC name of (3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one (CID 154713402) is (3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one is Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@]3(CC(=O)c4ccccc43)C2)cc1.
What is the InChIKey of (3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
The InChIKey is QRBLBIHAYWJEHY-FOIQADDNSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14-7-9-16(10-8-14)25(23,24)21-12-15(2)20(13-21)11-19(22)17-5-3-4-6-18(17)20/h3-10,15H,11-13H2,1-2H3/t15-,20-/m1/s1.
What are the key properties of (3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
(3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one has a molecular weight of 355.46 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 154713402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).