2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine

C30H29NO2S — CID 102221375

IUPAC2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)CC2Cc2ccccc2)cc1
InChIInChI=1S/C30H29NO2S/c1-24-17-19-29(20-18-24)34(32,33)31-23-30(26-13-7-3-8-14-26,27-15-9-4-10-16-27)22-28(31)21-25-11-5-2-6-12-25/h2-20,28H,21-23H2,1H3
InChIKeyAYSBHMFRBOQBBX-UHFFFAOYSA-N
MW467.63 g/mol
LogP5.99
Rot. Bonds6

About 2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine

2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine (PubChem CID 102221375) has the molecular formula C30H29NO2S and a molecular weight of 467.63 g/mol. Its IUPAC name is 2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine.

Molecular Properties

Compound Name2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
PubChem CID102221375
Molecular FormulaC30H29NO2S
Molecular Weight467.63 g/mol
Exact Mass467.19
IUPAC Name2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)CC2Cc2ccccc2)cc1
InChIInChI=1S/C30H29NO2S/c1-24-17-19-29(20-18-24)34(32,33)31-23-30(26-13-7-3-8-14-26,27-15-9-4-10-16-27)22-28(31)21-25-11-5-2-6-12-25/h2-20,28H,21-23H2,1H3
InChIKeyAYSBHMFRBOQBBX-UHFFFAOYSA-N
XLogP5.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102531052
2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
CID 134848112
gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane
CID 135008281
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102528787
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
(7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole
CID 102593211
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine?
The IUPAC name of 2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine (CID 102221375) is 2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine.
What is the SMILES notation for 2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine?
The canonical SMILES for 2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine is Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)CC2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine?
The InChIKey is AYSBHMFRBOQBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2S/c1-24-17-19-29(20-18-24)34(32,33)31-23-30(26-13-7-3-8-14-26,27-15-9-4-10-16-27)22-28(31)21-25-11-5-2-6-12-25/h2-20,28H,21-23H2,1H3.
What are the key properties of 2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine?
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine has a molecular weight of 467.63 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine is sourced from PubChem (CID 102221375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).