2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile

C15H29N3O2S — CID 106724774

IUPAC2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(CCS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H29N3O2S/c1-5-6-14(13-16)18-9-7-17(8-10-18)11-12-21(19,20)15(2,3)4/h14H,5-12H2,1-4H3
InChIKeyOLBIPCGJFPRSRJ-UHFFFAOYSA-N
MW315.48 g/mol
LogP1.51
Rot. Bonds6

About 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile

2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile (PubChem CID 106724774) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile
PubChem CID106724774
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC Name2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(CCS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H29N3O2S/c1-5-6-14(13-16)18-9-7-17(8-10-18)11-12-21(19,20)15(2,3)4/h14H,5-12H2,1-4H3
InChIKeyOLBIPCGJFPRSRJ-UHFFFAOYSA-N
XLogP1.51
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile?
The IUPAC name of 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile (CID 106724774) is 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile?
The canonical SMILES for 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile is CCCC(C#N)N1CCN(CCS(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile?
The InChIKey is OLBIPCGJFPRSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c1-5-6-14(13-16)18-9-7-17(8-10-18)11-12-21(19,20)15(2,3)4/h14H,5-12H2,1-4H3.
What are the key properties of 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile?
2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile has a molecular weight of 315.48 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 106724774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).