1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine

C18H18BrF3N2O3S — CID 6734819

IUPAC1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(F)c(CN2CCN(S(=O)(=O)c3cc(F)c(Br)cc3F)CC2)c1
InChIInChI=1S/C18H18BrF3N2O3S/c1-27-13-2-3-15(20)12(8-13)11-23-4-6-24(7-5-23)28(25,26)18-10-16(21)14(19)9-17(18)22/h2-3,8-10H,4-7,11H2,1H3
InChIKeyXQJXSSVWNLZAFL-UHFFFAOYSA-N
MW479.32 g/mol
LogP3.38
Rot. Bonds5

About 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine

1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine (PubChem CID 6734819) has the molecular formula C18H18BrF3N2O3S and a molecular weight of 479.32 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine
PubChem CID6734819
Molecular FormulaC18H18BrF3N2O3S
Molecular Weight479.32 g/mol
Exact Mass478.02
IUPAC Name1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(F)c(CN2CCN(S(=O)(=O)c3cc(F)c(Br)cc3F)CC2)c1
InChIInChI=1S/C18H18BrF3N2O3S/c1-27-13-2-3-15(20)12(8-13)11-23-4-6-24(7-5-23)28(25,26)18-10-16(21)14(19)9-17(18)22/h2-3,8-10H,4-7,11H2,1H3
InChIKeyXQJXSSVWNLZAFL-UHFFFAOYSA-N
XLogP3.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine (CID 6734819) is 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine is COc1ccc(F)c(CN2CCN(S(=O)(=O)c3cc(F)c(Br)cc3F)CC2)c1.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine?
The InChIKey is XQJXSSVWNLZAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O3S/c1-27-13-2-3-15(20)12(8-13)11-23-4-6-24(7-5-23)28(25,26)18-10-16(21)14(19)9-17(18)22/h2-3,8-10H,4-7,11H2,1H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine?
1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine has a molecular weight of 479.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 6734819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).