1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine

C13H17BrN4O2S2 — CID 121094990

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C13H17BrN4O2S2/c14-12-2-3-13(21-12)22(19,20)18-10-7-16(8-11-18)6-9-17-5-1-4-15-17/h1-5H,6-11H2
InChIKeyXTSUZUDZSNCHOQ-UHFFFAOYSA-N
MW405.34 g/mol
LogP1.71
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine

1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine (PubChem CID 121094990) has the molecular formula C13H17BrN4O2S2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine
PubChem CID121094990
Molecular FormulaC13H17BrN4O2S2
Molecular Weight405.34 g/mol
Exact Mass404.00
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C13H17BrN4O2S2/c14-12-2-3-13(21-12)22(19,20)18-10-7-16(8-11-18)6-9-17-5-1-4-15-17/h1-5H,6-11H2
InChIKeyXTSUZUDZSNCHOQ-UHFFFAOYSA-N
XLogP1.71
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine (CID 121094990) is 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine is O=S(=O)(c1ccc(Br)s1)N1CCN(CCn2cccn2)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine?
The InChIKey is XTSUZUDZSNCHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S2/c14-12-2-3-13(21-12)22(19,20)18-10-7-16(8-11-18)6-9-17-5-1-4-15-17/h1-5H,6-11H2.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine?
1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine has a molecular weight of 405.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine is sourced from PubChem (CID 121094990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).