1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine

C15H13Br2F3N2O2S2 — CID 4076829

IUPAC1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=S(=O)(c1cc(Br)c(Br)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H13Br2F3N2O2S2/c16-12-9-13(25-14(12)17)26(23,24)22-6-4-21(5-7-22)11-3-1-2-10(8-11)15(18,19)20/h1-3,8-9H,4-7H2
InChIKeyZXZANBPPNXGDJV-UHFFFAOYSA-N
MW534.22 g/mol
LogP4.80
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine

1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 4076829) has the molecular formula C15H13Br2F3N2O2S2 and a molecular weight of 534.22 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID4076829
Molecular FormulaC15H13Br2F3N2O2S2
Molecular Weight534.22 g/mol
Exact Mass531.87
IUPAC Name1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=S(=O)(c1cc(Br)c(Br)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H13Br2F3N2O2S2/c16-12-9-13(25-14(12)17)26(23,24)22-6-4-21(5-7-22)11-3-1-2-10(8-11)15(18,19)20/h1-3,8-9H,4-7H2
InChIKeyZXZANBPPNXGDJV-UHFFFAOYSA-N
XLogP4.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.22
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine (CID 4076829) is 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is O=S(=O)(c1cc(Br)c(Br)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is ZXZANBPPNXGDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F3N2O2S2/c16-12-9-13(25-14(12)17)26(23,24)22-6-4-21(5-7-22)11-3-1-2-10(8-11)15(18,19)20/h1-3,8-9H,4-7H2.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 534.22 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 4076829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).