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

C32H29NO3S — CID 162405746

IUPAC(2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@](C)(c3ccccc3)[C@@]3(C2)c2ccccc2C(=O)[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C32H29NO3S/c1-23-17-19-26(20-18-23)37(35,36)33-21-31(2,25-13-7-4-8-14-25)32(22-33)28-16-10-9-15-27(28)30(34)29(32)24-11-5-3-6-12-24/h3-20,29H,21-22H2,1-2H3/t29-,31-,32-/m0/s1
InChIKeyANLOBKLGDKJXAQ-GOBOWQCMSA-N
MW507.66 g/mol
LogP5.88
Rot. Bonds4

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

(2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one (PubChem CID 162405746) has the molecular formula C32H29NO3S and a molecular weight of 507.66 g/mol. Its IUPAC name is (2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one
PubChem CID162405746
Molecular FormulaC32H29NO3S
Molecular Weight507.66 g/mol
Exact Mass507.19
IUPAC Name(2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@](C)(c3ccccc3)[C@@]3(C2)c2ccccc2C(=O)[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C32H29NO3S/c1-23-17-19-26(20-18-23)37(35,36)33-21-31(2,25-13-7-4-8-14-25)32(22-33)28-16-10-9-15-27(28)30(34)29(32)24-11-5-3-6-12-24/h3-20,29H,21-22H2,1-2H3/t29-,31-,32-/m0/s1
InChIKeyANLOBKLGDKJXAQ-GOBOWQCMSA-N
XLogP5.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082
(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511083
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine
CID 176730431
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1H-indol-2-one
CID 139845178
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 164674840
3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
The IUPAC name of (2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one (CID 162405746) is (2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one is Cc1ccc(S(=O)(=O)N2C[C@@](C)(c3ccccc3)[C@@]3(C2)c2ccccc2C(=O)[C@@H]3c2ccccc2)cc1.
What is the InChIKey of (2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
The InChIKey is ANLOBKLGDKJXAQ-GOBOWQCMSA-N. The full InChI is InChI=1S/C32H29NO3S/c1-23-17-19-26(20-18-23)37(35,36)33-21-31(2,25-13-7-4-8-14-25)32(22-33)28-16-10-9-15-27(28)30(34)29(32)24-11-5-3-6-12-24/h3-20,29H,21-22H2,1-2H3/t29-,31-,32-/m0/s1.
What are the key properties of (2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one?
(2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one has a molecular weight of 507.66 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 162405746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).