2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone

C25H25NO3S — CID 134833301

IUPAC2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccccc3)CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C25H25NO3S/c1-19-12-15-23(16-13-19)30(28,29)26-22(18-25(27)21-10-6-3-7-11-21)14-17-24(26)20-8-4-2-5-9-20/h2-13,15-16,22,24H,14,17-18H2,1H3/t22-,24+/m0/s1
InChIKeyKQVUZBRANOUUEV-LADGPHEKSA-N
MW419.55 g/mol
LogP5.16
Rot. Bonds6

About 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone

2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone (PubChem CID 134833301) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone
PubChem CID134833301
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccccc3)CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C25H25NO3S/c1-19-12-15-23(16-13-19)30(28,29)26-22(18-25(27)21-10-6-3-7-11-21)14-17-24(26)20-8-4-2-5-9-20/h2-13,15-16,22,24H,14,17-18H2,1H3/t22-,24+/m0/s1
InChIKeyKQVUZBRANOUUEV-LADGPHEKSA-N
XLogP5.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 51358989
1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639263
N-benzyl-N-(phenylsulfonyl)benzamide
CID 10893520
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CID 2326615
4-benzoyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
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2-Benzyl-1,1-diketo-3,4-dihydro-1,2-benzothiazepin-5-one
CID 16060207
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]-N-propylbenzamide
CID 16294428
2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
CID 42627927
4-acetyl-N-[[3-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]methyl]benzenesulfonamide
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4-benzoyl-N-[(4-sulfamoylphenyl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone (CID 134833301) is 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone is Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccccc3)CC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone?
The InChIKey is KQVUZBRANOUUEV-LADGPHEKSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-19-12-15-23(16-13-19)30(28,29)26-22(18-25(27)21-10-6-3-7-11-21)14-17-24(26)20-8-4-2-5-9-20/h2-13,15-16,22,24H,14,17-18H2,1H3/t22-,24+/m0/s1.
What are the key properties of 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone?
2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone has a molecular weight of 419.55 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 134833301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).