(3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one

C18H19FN2O3S — CID 93323615

IUPAC(3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cccc(F)c3)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C18H19FN2O3S/c1-13-6-8-17(9-7-13)25(23,24)21-11-10-20(18(22)14(21)2)16-5-3-4-15(19)12-16/h3-9,12,14H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyBCHPYZKRSRVGHP-AWEZNQCLSA-N
MW362.43 g/mol
LogP2.56
Rot. Bonds3

About (3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one

(3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one (PubChem CID 93323615) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is (3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
PubChem CID93323615
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name(3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cccc(F)c3)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C18H19FN2O3S/c1-13-6-8-17(9-7-13)25(23,24)21-11-10-20(18(22)14(21)2)16-5-3-4-15(19)12-16/h3-9,12,14H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyBCHPYZKRSRVGHP-AWEZNQCLSA-N
XLogP2.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 46036694
1-(2-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 42682818
4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
CID 46036662
(3S)-4-(benzenesulfonyl)-1-(3-bromophenyl)-3-methylpiperazin-2-one
CID 93322852
(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-(4-chlorophenyl)sulfonyl-1-(4-fluorophenyl)-3-methylpiperazin-2-one
CID 42847475
4-(4-chlorophenyl)sulfonyl-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 46036625
(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 93323635
4-(benzenesulfonyl)-1-(4-ethylphenyl)-3-methylpiperazin-2-one
CID 46036630
(3R)-1-(3-fluorophenyl)-3-methyl-4-prop-2-enylpiperazin-2-one
CID 93114266
(3S)-4-(benzenesulfonyl)-3-methyl-1-(4-propan-2-ylphenyl)piperazin-2-one
CID 93290919

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one?
The IUPAC name of (3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one (CID 93323615) is (3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for (3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one?
The canonical SMILES for (3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one is Cc1ccc(S(=O)(=O)N2CCN(c3cccc(F)c3)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one?
The InChIKey is BCHPYZKRSRVGHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-13-6-8-17(9-7-13)25(23,24)21-11-10-20(18(22)14(21)2)16-5-3-4-15(19)12-16/h3-9,12,14H,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one?
(3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one has a molecular weight of 362.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 93323615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).