[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone

C24H23NO3S — CID 102402865

IUPAC[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccccc3)(c3ccccc3)C2)cc1
InChIInChI=1S/C24H23NO3S/c1-19-12-14-22(15-13-19)29(27,28)25-17-16-24(18-25,21-10-6-3-7-11-21)23(26)20-8-4-2-5-9-20/h2-15H,16-18H2,1H3
InChIKeyDAHWZOWLQAENDV-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.21
Rot. Bonds5

About [1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone

[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone (PubChem CID 102402865) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
PubChem CID102402865
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccccc3)(c3ccccc3)C2)cc1
InChIInChI=1S/C24H23NO3S/c1-19-12-14-22(15-13-19)29(27,28)25-17-16-24(18-25,21-10-6-3-7-11-21)23(26)20-8-4-2-5-9-20/h2-15H,16-18H2,1H3
InChIKeyDAHWZOWLQAENDV-UHFFFAOYSA-N
XLogP4.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-phenyl-4-(1-phenylethenyl)piperidine
CID 25147241
[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 135019799
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
4-ethylsulfonyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine
CID 3030557
3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride
CID 74935523
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone
CID 101256658
4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 20511849
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone (CID 102402865) is [1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccccc3)(c3ccccc3)C2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone?
The InChIKey is DAHWZOWLQAENDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-19-12-14-22(15-13-19)29(27,28)25-17-16-24(18-25,21-10-6-3-7-11-21)23(26)20-8-4-2-5-9-20/h2-15H,16-18H2,1H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone?
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone has a molecular weight of 405.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone is sourced from PubChem (CID 102402865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).