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

C17H25BrFN3O2S — CID 30412196

IUPAC1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C17H25BrFN3O2S/c18-17-13-16(19)6-5-15(17)14-20-9-11-22(12-10-20)25(23,24)21-7-3-1-2-4-8-21/h5-6,13H,1-4,7-12,14H2
InChIKeyZMHSSOYHABFTRS-UHFFFAOYSA-N
MW434.38 g/mol
LogP2.83
Rot. Bonds4

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

1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane (PubChem CID 30412196) has the molecular formula C17H25BrFN3O2S and a molecular weight of 434.38 g/mol. Its IUPAC name is 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane
PubChem CID30412196
Molecular FormulaC17H25BrFN3O2S
Molecular Weight434.38 g/mol
Exact Mass433.08
IUPAC Name1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C17H25BrFN3O2S/c18-17-13-16(19)6-5-15(17)14-20-9-11-22(12-10-20)25(23,24)21-7-3-1-2-4-8-21/h5-6,13H,1-4,7-12,14H2
InChIKeyZMHSSOYHABFTRS-UHFFFAOYSA-N
XLogP2.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane?
The IUPAC name of 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane (CID 30412196) is 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane is O=S(=O)(N1CCCCCC1)N1CCN(Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane?
The InChIKey is ZMHSSOYHABFTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN3O2S/c18-17-13-16(19)6-5-15(17)14-20-9-11-22(12-10-20)25(23,24)21-7-3-1-2-4-8-21/h5-6,13H,1-4,7-12,14H2.
What are the key properties of 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane?
1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane has a molecular weight of 434.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylazepane is sourced from PubChem (CID 30412196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).