1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine

C16H19BrN2O2S2 — CID 8684995

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C16H19BrN2O2S2/c17-15-6-7-16(22-15)23(20,21)19-12-10-18(11-13-19)9-8-14-4-2-1-3-5-14/h1-7H,8-13H2
InChIKeyQXIHOAXAIPDQCO-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.06
Rot. Bonds5

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

1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine (PubChem CID 8684995) has the molecular formula C16H19BrN2O2S2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine
PubChem CID8684995
Molecular FormulaC16H19BrN2O2S2
Molecular Weight415.38 g/mol
Exact Mass414.01
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C16H19BrN2O2S2/c17-15-6-7-16(22-15)23(20,21)19-12-10-18(11-13-19)9-8-14-4-2-1-3-5-14/h1-7H,8-13H2
InChIKeyQXIHOAXAIPDQCO-UHFFFAOYSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine (CID 8684995) is 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine is O=S(=O)(c1ccc(Br)s1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine?
The InChIKey is QXIHOAXAIPDQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2S2/c17-15-6-7-16(22-15)23(20,21)19-12-10-18(11-13-19)9-8-14-4-2-1-3-5-14/h1-7H,8-13H2.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine?
1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine has a molecular weight of 415.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine is sourced from PubChem (CID 8684995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).