[(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone

C25H23NO4S — CID 139116478

IUPAC[(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)c3ccccc3)[C@@H](C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C25H23NO4S/c1-18-12-14-21(15-13-18)31(29,30)26-16-22(24(27)19-8-4-2-5-9-19)23(17-26)25(28)20-10-6-3-7-11-20/h2-15,22-23H,16-17H2,1H3/t22-,23-/m0/s1
InChIKeyKOQKYSVQTAWXEY-GOTSBHOMSA-N
MW433.53 g/mol
LogP4.00
Rot. Bonds6

About [(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone

[(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone (PubChem CID 139116478) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is [(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone
PubChem CID139116478
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name[(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)c3ccccc3)[C@@H](C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C25H23NO4S/c1-18-12-14-21(15-13-18)31(29,30)26-16-22(24(27)19-8-4-2-5-9-19)23(17-26)25(28)20-10-6-3-7-11-20/h2-15,22-23H,16-17H2,1H3/t22-,23-/m0/s1
InChIKeyKOQKYSVQTAWXEY-GOTSBHOMSA-N
XLogP4.00
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-(3-benzoylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 145978605
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione
CID 154732725
1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
N,4-Dimethyl-N-(2-oxo-2-phenylethyl)benzenesulfonamide
CID 366225
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
CID 89911
4-(p-Sulfamoylbenzoyl)-N-methyl-piperidine
CID 132484
2,2-Difluoro-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1-(4-phenylphenyl)ethanone
CID 166441532

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone (CID 139116478) is [(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)c3ccccc3)[C@@H](C(=O)c3ccccc3)C2)cc1.
What is the InChIKey of [(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
The InChIKey is KOQKYSVQTAWXEY-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-18-12-14-21(15-13-18)31(29,30)26-16-22(24(27)19-8-4-2-5-9-19)23(17-26)25(28)20-10-6-3-7-11-20/h2-15,22-23H,16-17H2,1H3/t22-,23-/m0/s1.
What are the key properties of [(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
[(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone has a molecular weight of 433.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-benzoyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone is sourced from PubChem (CID 139116478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).