1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine

C12H12BrF3N2O2S — CID 130368008

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine
SMILESC=C1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CCN1
InChIInChI=1S/C12H12BrF3N2O2S/c1-8-7-18(5-4-17-8)21(19,20)11-6-9(12(14,15)16)2-3-10(11)13/h2-3,6,17H,1,4-5,7H2
InChIKeyCRZAYPDFULULAH-UHFFFAOYSA-N
MW385.21 g/mol
LogP2.58
Rot. Bonds2

About 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine

1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine (PubChem CID 130368008) has the molecular formula C12H12BrF3N2O2S and a molecular weight of 385.21 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine
PubChem CID130368008
Molecular FormulaC12H12BrF3N2O2S
Molecular Weight385.21 g/mol
Exact Mass383.98
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine
SMILESC=C1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CCN1
InChIInChI=1S/C12H12BrF3N2O2S/c1-8-7-18(5-4-17-8)21(19,20)11-6-9(12(14,15)16)2-3-10(11)13/h2-3,6,17H,1,4-5,7H2
InChIKeyCRZAYPDFULULAH-UHFFFAOYSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine (CID 130368008) is 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine is C=C1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CCN1.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine?
The InChIKey is CRZAYPDFULULAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2S/c1-8-7-18(5-4-17-8)21(19,20)11-6-9(12(14,15)16)2-3-10(11)13/h2-3,6,17H,1,4-5,7H2.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine?
1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine has a molecular weight of 385.21 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-3-methylidenepiperazine is sourced from PubChem (CID 130368008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).