1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one

C19H21FN2O3S — CID 46036694

IUPAC1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
SMILESCc1cc(C)cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)C(C)C2=O)c1
InChIInChI=1S/C19H21FN2O3S/c1-13-10-14(2)12-17(11-13)21-8-9-22(15(3)19(21)23)26(24,25)18-6-4-16(20)5-7-18/h4-7,10-12,15H,8-9H2,1-3H3
InChIKeyNUPCFXQSHSERDW-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.87
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one

1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one (PubChem CID 46036694) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
PubChem CID46036694
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
SMILESCc1cc(C)cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)C(C)C2=O)c1
InChIInChI=1S/C19H21FN2O3S/c1-13-10-14(2)12-17(11-13)21-8-9-22(15(3)19(21)23)26(24,25)18-6-4-16(20)5-7-18/h4-7,10-12,15H,8-9H2,1-3H3
InChIKeyNUPCFXQSHSERDW-UHFFFAOYSA-N
XLogP2.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)sulfonyl-1-(4-fluorophenyl)-3-methylpiperazin-2-one
CID 42847475
(3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 93323615
(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 93114817
1-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 42847502
4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
CID 46036662
1-(2-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 42682818
4-(4-chlorophenyl)sulfonyl-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 46036625
(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292634
(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 93323635
(3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one
CID 93322852
4-(benzenesulfonyl)-1-(4-ethylphenyl)-3-methylpiperazin-2-one
CID 46036630
(3S)-4-(benzenesulfonyl)-3-methyl-1-(4-propan-2-ylphenyl)piperazin-2-one
CID 93290919

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one (CID 46036694) is 1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one is Cc1cc(C)cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)C(C)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
The InChIKey is NUPCFXQSHSERDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-13-10-14(2)12-17(11-13)21-8-9-22(15(3)19(21)23)26(24,25)18-6-4-16(20)5-7-18/h4-7,10-12,15H,8-9H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one?
1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one has a molecular weight of 376.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one is sourced from PubChem (CID 46036694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).