2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile

C9H17N3O2S — CID 82755361

IUPAC2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C9H17N3O2S/c1-3-9(6-10)15(13,14)12-5-4-11-7-8(12)2/h8-9,11H,3-5,7H2,1-2H3/t8-,9?/m0/s1
InChIKeyZEPXJYWPSLLXQH-IENPIDJESA-N
MW231.32 g/mol
LogP-0.09
Rot. Bonds3

About 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile

2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile (PubChem CID 82755361) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile.

Molecular Properties

Compound Name2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile
PubChem CID82755361
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C9H17N3O2S/c1-3-9(6-10)15(13,14)12-5-4-11-7-8(12)2/h8-9,11H,3-5,7H2,1-2H3/t8-,9?/m0/s1
InChIKeyZEPXJYWPSLLXQH-IENPIDJESA-N
XLogP-0.09
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile?
The IUPAC name of 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile (CID 82755361) is 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile.
What is the SMILES notation for 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile?
The canonical SMILES for 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile is CCC(C#N)S(=O)(=O)N1CCNC[C@@H]1C.
What is the InChIKey of 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile?
The InChIKey is ZEPXJYWPSLLXQH-IENPIDJESA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-3-9(6-10)15(13,14)12-5-4-11-7-8(12)2/h8-9,11H,3-5,7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile?
2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile has a molecular weight of 231.32 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbutanenitrile is sourced from PubChem (CID 82755361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).