4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one

C18H19FN2O3S — CID 46036662

IUPAC4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccccc3)C(C)C2=O)cc1F
InChIInChI=1S/C18H19FN2O3S/c1-13-8-9-15(12-17(13)19)20-10-11-21(14(2)18(20)22)25(23,24)16-6-4-3-5-7-16/h3-9,12,14H,10-11H2,1-2H3
InChIKeyHDONLEVVENHSCH-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.56
Rot. Bonds3

About 4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one

4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one (PubChem CID 46036662) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
PubChem CID46036662
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccccc3)C(C)C2=O)cc1F
InChIInChI=1S/C18H19FN2O3S/c1-13-8-9-15(12-17(13)19)20-10-11-21(14(2)18(20)22)25(23,24)16-6-4-3-5-7-16/h3-9,12,14H,10-11H2,1-2H3
InChIKeyHDONLEVVENHSCH-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one (CID 46036662) is 4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one is Cc1ccc(N2CCN(S(=O)(=O)c3ccccc3)C(C)C2=O)cc1F.
What is the InChIKey of 4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one?
The InChIKey is HDONLEVVENHSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-13-8-9-15(12-17(13)19)20-10-11-21(14(2)18(20)22)25(23,24)16-6-4-3-5-7-16/h3-9,12,14H,10-11H2,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one?
4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-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 4-(benzenesulfonyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46036662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).