4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one

C13H16BrFN2O3S — CID 103748835

IUPAC4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C(C)(C)C1=O
InChIInChI=1S/C13H16BrFN2O3S/c1-13(2)12(18)16(3)6-7-17(13)21(19,20)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyDSMQHQLDUYLTKE-UHFFFAOYSA-N
MW379.25 g/mol
LogP1.83
Rot. Bonds2

About 4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one

4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one (PubChem CID 103748835) has the molecular formula C13H16BrFN2O3S and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one
PubChem CID103748835
Molecular FormulaC13H16BrFN2O3S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C(C)(C)C1=O
InChIInChI=1S/C13H16BrFN2O3S/c1-13(2)12(18)16(3)6-7-17(13)21(19,20)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyDSMQHQLDUYLTKE-UHFFFAOYSA-N
XLogP1.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1329463
Cambridge id 7075167
CID 1331151
2-{4-[(4-Bromophenyl)sulfonyl]piperazin-1-yl}acetamide
CID 3654687
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-bromobenzenesulfonamide
CID 25163653
4-bromo-N-ethyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 2988513
1-{4-[(4-Fluorophenyl)sulfonyl]piperazinyl}-2-methylpropan-1-one
CID 4882206
2-[4-(4-Bromophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 18078512
N-[3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]methanesulfonamide
CID 32157329
2-[(5-bromo-2-fluorophenyl)sulfonylamino]-N,N-diethylacetamide
CID 47090029
1-[1-(4-Bromobenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]piperidine
CID 110876154
1-(4-bromophenyl)sulfonyl-N-hydroxy-4-propanoylpiperazine-2-carboxamide
CID 145967949
4-bromo-2,5-difluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 172438462

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one (CID 103748835) is 4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one is CN1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C(C)(C)C1=O.
What is the InChIKey of 4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one?
The InChIKey is DSMQHQLDUYLTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3S/c1-13(2)12(18)16(3)6-7-17(13)21(19,20)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one?
4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one has a molecular weight of 379.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorophenyl)sulfonyl-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 103748835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).