1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine

C18H20BrFN2O4S — CID 1294502

IUPAC1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)cc1Br
InChIInChI=1S/C18H20BrFN2O4S/c1-25-16-12-18(17(26-2)11-15(16)19)27(23,24)22-9-7-21(8-10-22)14-5-3-13(20)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyDRAIXOUKLXLQNX-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.12
Rot. Bonds5

About 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine

1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (PubChem CID 1294502) has the molecular formula C18H20BrFN2O4S and a molecular weight of 459.34 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
PubChem CID1294502
Molecular FormulaC18H20BrFN2O4S
Molecular Weight459.34 g/mol
Exact Mass458.03
IUPAC Name1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)cc1Br
InChIInChI=1S/C18H20BrFN2O4S/c1-25-16-12-18(17(26-2)11-15(16)19)27(23,24)22-9-7-21(8-10-22)14-5-3-13(20)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyDRAIXOUKLXLQNX-UHFFFAOYSA-N
XLogP3.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 6464219
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 1085531
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184061
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184062
5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 27241577
1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
CID 1303338
4-(5-bromo-2,4-dimethoxyphenyl)sulfonylmorpholine
CID 13458319
1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
CID 16644819
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081099
1-(2,4-difluorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113079942
1-(4-methoxyphenyl)-4-(2-methoxyphenyl)sulfonylpiperazine
CID 51109656
1-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1085530

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (CID 1294502) is 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is COc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)cc1Br.
What is the InChIKey of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The InChIKey is DRAIXOUKLXLQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O4S/c1-25-16-12-18(17(26-2)11-15(16)19)27(23,24)22-9-7-21(8-10-22)14-5-3-13(20)4-6-14/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine has a molecular weight of 459.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 1294502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).