1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one

C17H23N3O4S — CID 70778630

IUPAC1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)C3CCCN3S(C)(=O)=O)CC2=O)cc1
InChIInChI=1S/C17H23N3O4S/c1-13-5-7-14(8-6-13)19-11-10-18(12-16(19)21)17(22)15-4-3-9-20(15)25(2,23)24/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyHWDLYLVQGGWWMV-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.59
Rot. Bonds3

About 1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one

1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one (PubChem CID 70778630) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one
PubChem CID70778630
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)C3CCCN3S(C)(=O)=O)CC2=O)cc1
InChIInChI=1S/C17H23N3O4S/c1-13-5-7-14(8-6-13)19-11-10-18(12-16(19)21)17(22)15-4-3-9-20(15)25(2,23)24/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyHWDLYLVQGGWWMV-UHFFFAOYSA-N
XLogP0.59
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chlorophenyl)piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 110281486
4-[2-[(3R)-3-hydroxypiperidin-1-yl]acetyl]-1-(4-methylphenyl)piperazin-2-one
CID 96580689
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
[4-(4-fluorophenyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 16580978
4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-1-(4-methylphenyl)piperazin-2-one
CID 70765317
(6S)-2-methyl-6-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 96578928
1-(4-methylphenyl)-4-(3-pyrrolidin-1-ylpropanoyl)piperazin-2-one
CID 70741232
4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
CID 70776563
(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
[(2S)-1-methylsulfonylpyrrolidin-2-yl]-(2,2,6,6-tetramethyl-1,4,2,6-oxazadisilinan-4-yl)methanone
CID 139202492
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone
CID 38028783
1-(4-methylphenyl)-4-(4-methylsulfanylbenzoyl)piperazin-2-one
CID 70756809

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one?
The IUPAC name of 1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one (CID 70778630) is 1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one?
The canonical SMILES for 1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one is Cc1ccc(N2CCN(C(=O)C3CCCN3S(C)(=O)=O)CC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one?
The InChIKey is HWDLYLVQGGWWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-13-5-7-14(8-6-13)19-11-10-18(12-16(19)21)17(22)15-4-3-9-20(15)25(2,23)24/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one?
1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one has a molecular weight of 365.46 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 70778630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).