(2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile

C12H17BrN3O2S2+ — CID 8685016

IUPAC(2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrN3O2S2/c1-10(8-14)9-15-4-6-16(7-5-15)20(17,18)12-3-2-11(13)19-12/h2-3,10H,4-7,9H2,1H3/p+1/t10-/m0/s1
InChIKeyWZWGDMZCYLQSHK-JTQLQIEISA-O
MW379.33 g/mol
LogP0.56
Rot. Bonds4

About (2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile

(2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile (PubChem CID 8685016) has the molecular formula C12H17BrN3O2S2+ and a molecular weight of 379.33 g/mol. Its IUPAC name is (2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
PubChem CID8685016
Molecular FormulaC12H17BrN3O2S2+
Molecular Weight379.33 g/mol
Exact Mass377.99
IUPAC Name(2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrN3O2S2/c1-10(8-14)9-15-4-6-16(7-5-15)20(17,18)12-3-2-11(13)19-12/h2-3,10H,4-7,9H2,1H3/p+1/t10-/m0/s1
InChIKeyWZWGDMZCYLQSHK-JTQLQIEISA-O
XLogP0.56
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
The IUPAC name of (2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile (CID 8685016) is (2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for (2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
The canonical SMILES for (2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile is C[C@@H](C#N)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of (2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
The InChIKey is WZWGDMZCYLQSHK-JTQLQIEISA-O. The full InChI is InChI=1S/C12H16BrN3O2S2/c1-10(8-14)9-15-4-6-16(7-5-15)20(17,18)12-3-2-11(13)19-12/h2-3,10H,4-7,9H2,1H3/p+1/t10-/m0/s1.
What are the key properties of (2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile?
(2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile has a molecular weight of 379.33 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 8685016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).