2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine

C12H19BrClN3O2S2 — CID 80578865

IUPAC2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(S(=O)(=O)c2cc(Cl)c(Br)s2)CC1
InChIInChI=1S/C12H19BrClN3O2S2/c1-15(2)3-4-16-5-7-17(8-6-16)21(18,19)11-9-10(14)12(13)20-11/h9H,3-8H2,1-2H3
InChIKeyKVKNVNHDJRUYOU-UHFFFAOYSA-N
MW416.79 g/mol
LogP2.03
Rot. Bonds5

About 2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine

2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 80578865) has the molecular formula C12H19BrClN3O2S2 and a molecular weight of 416.79 g/mol. Its IUPAC name is 2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
PubChem CID80578865
Molecular FormulaC12H19BrClN3O2S2
Molecular Weight416.79 g/mol
Exact Mass414.98
IUPAC Name2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(S(=O)(=O)c2cc(Cl)c(Br)s2)CC1
InChIInChI=1S/C12H19BrClN3O2S2/c1-15(2)3-4-16-5-7-17(8-6-16)21(18,19)11-9-10(14)12(13)20-11/h9H,3-8H2,1-2H3
InChIKeyKVKNVNHDJRUYOU-UHFFFAOYSA-N
XLogP2.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine (CID 80578865) is 2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCN(S(=O)(=O)c2cc(Cl)c(Br)s2)CC1.
What is the InChIKey of 2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is KVKNVNHDJRUYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClN3O2S2/c1-15(2)3-4-16-5-7-17(8-6-16)21(18,19)11-9-10(14)12(13)20-11/h9H,3-8H2,1-2H3.
What are the key properties of 2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine?
2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 416.79 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 80578865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).