4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine

C13H18BrFN2O2S — CID 114389646

IUPAC4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc(Br)cc2F)CC(C)N1C
InChIInChI=1S/C13H18BrFN2O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)13-5-4-11(14)6-12(13)15/h4-6,9-10H,7-8H2,1-3H3
InChIKeyPUSNEBHSOXBTSM-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.30
Rot. Bonds2

About 4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine

4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine (PubChem CID 114389646) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
PubChem CID114389646
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Name4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc(Br)cc2F)CC(C)N1C
InChIInChI=1S/C13H18BrFN2O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)13-5-4-11(14)6-12(13)15/h4-6,9-10H,7-8H2,1-3H3
InChIKeyPUSNEBHSOXBTSM-UHFFFAOYSA-N
XLogP2.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine
CID 102938147
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-one
CID 116528601
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 116528265
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810
1-(4-bromo-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazine;hydrochloride
CID 120712878
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382
1-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 116528277
4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542775
[1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 116527858
(3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767233

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine (CID 114389646) is 4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine is CC1CN(S(=O)(=O)c2ccc(Br)cc2F)CC(C)N1C.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine?
The InChIKey is PUSNEBHSOXBTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)13-5-4-11(14)6-12(13)15/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine?
4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine has a molecular weight of 365.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine is sourced from PubChem (CID 114389646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).