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

C22H25NO3S — CID 162405748

IUPAC(2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)[C@@]3(C2)c2ccccc2C(=O)[C@@H]3C)cc1
InChIInChI=1S/C22H25NO3S/c1-15-9-11-17(12-10-15)27(25,26)23-13-21(3,4)22(14-23)16(2)20(24)18-7-5-6-8-19(18)22/h5-12,16H,13-14H2,1-4H3/t16-,22+/m0/s1
InChIKeyDYAFVCCKFRFQBE-KSFYIVLOSA-N
MW383.51 g/mol
LogP3.80
Rot. Bonds2

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

(2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one (PubChem CID 162405748) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is (2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one
PubChem CID162405748
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name(2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)[C@@]3(C2)c2ccccc2C(=O)[C@@H]3C)cc1
InChIInChI=1S/C22H25NO3S/c1-15-9-11-17(12-10-15)27(25,26)23-13-21(3,4)22(14-23)16(2)20(24)18-7-5-6-8-19(18)22/h5-12,16H,13-14H2,1-4H3/t16-,22+/m0/s1
InChIKeyDYAFVCCKFRFQBE-KSFYIVLOSA-N
XLogP3.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one with MolForge

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Related Compounds

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CID 979406
3-(4-Methylbenzene-1-sulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-1-one
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 (2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
The IUPAC name of (2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one (CID 162405748) is (2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one is Cc1ccc(S(=O)(=O)N2CC(C)(C)[C@@]3(C2)c2ccccc2C(=O)[C@@H]3C)cc1.
What is the InChIKey of (2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
The InChIKey is DYAFVCCKFRFQBE-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-15-9-11-17(12-10-15)27(25,26)23-13-21(3,4)22(14-23)16(2)20(24)18-7-5-6-8-19(18)22/h5-12,16H,13-14H2,1-4H3/t16-,22+/m0/s1.
What are the key properties of (2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
(2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one has a molecular weight of 383.51 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 162405748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).