1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine

C16H24BrFN4O2S — CID 52675587

IUPAC1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)CC1
InChIInChI=1S/C16H24BrFN4O2S/c1-19-4-8-21(9-5-19)25(23,24)22-10-6-20(7-11-22)13-14-2-3-15(18)12-16(14)17/h2-3,12H,4-11,13H2,1H3
InChIKeyXPNBPWILOOGPCM-UHFFFAOYSA-N
MW435.36 g/mol
LogP1.20
Rot. Bonds4

About 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine

1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine (PubChem CID 52675587) has the molecular formula C16H24BrFN4O2S and a molecular weight of 435.36 g/mol. Its IUPAC name is 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
PubChem CID52675587
Molecular FormulaC16H24BrFN4O2S
Molecular Weight435.36 g/mol
Exact Mass434.08
IUPAC Name1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)CC1
InChIInChI=1S/C16H24BrFN4O2S/c1-19-4-8-21(9-5-19)25(23,24)22-10-6-20(7-11-22)13-14-2-3-15(18)12-16(14)17/h2-3,12H,4-11,13H2,1H3
InChIKeyXPNBPWILOOGPCM-UHFFFAOYSA-N
XLogP1.20
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine (CID 52675587) is 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)CC1.
What is the InChIKey of 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine?
The InChIKey is XPNBPWILOOGPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN4O2S/c1-19-4-8-21(9-5-19)25(23,24)22-10-6-20(7-11-22)13-14-2-3-15(18)12-16(14)17/h2-3,12H,4-11,13H2,1H3.
What are the key properties of 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine?
1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine has a molecular weight of 435.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 52675587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).