3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one

C16H23FN2O3S — CID 70781565

IUPAC3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3S/c1-3-4-5-15-16(20)18(2)10-11-19(15)23(21,22)12-13-6-8-14(17)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyUUSMWAMYDUIFNB-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.99
Rot. Bonds6

About 3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one

3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one (PubChem CID 70781565) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one
PubChem CID70781565
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3S/c1-3-4-5-15-16(20)18(2)10-11-19(15)23(21,22)12-13-6-8-14(17)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyUUSMWAMYDUIFNB-UHFFFAOYSA-N
XLogP1.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one?
The IUPAC name of 3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one (CID 70781565) is 3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one?
The canonical SMILES for 3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one is CCCCC1C(=O)N(C)CCN1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one?
The InChIKey is UUSMWAMYDUIFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-3-4-5-15-16(20)18(2)10-11-19(15)23(21,22)12-13-6-8-14(17)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3.
What are the key properties of 3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one?
3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one has a molecular weight of 342.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(4-fluorophenyl)methylsulfonyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 70781565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).