2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile

C15H29N3O2S — CID 103521141

IUPAC2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(S(=O)(=O)CCC(C)(C)C)CC1
InChIInChI=1S/C15H29N3O2S/c1-5-6-14(13-16)17-8-10-18(11-9-17)21(19,20)12-7-15(2,3)4/h14H,5-12H2,1-4H3
InChIKeyGTTVSQDYHVBDCR-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.06
Rot. Bonds6

About 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile

2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile (PubChem CID 103521141) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile
PubChem CID103521141
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC Name2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(S(=O)(=O)CCC(C)(C)C)CC1
InChIInChI=1S/C15H29N3O2S/c1-5-6-14(13-16)17-8-10-18(11-9-17)21(19,20)12-7-15(2,3)4/h14H,5-12H2,1-4H3
InChIKeyGTTVSQDYHVBDCR-UHFFFAOYSA-N
XLogP2.06
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile?
The IUPAC name of 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile (CID 103521141) is 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile?
The canonical SMILES for 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile is CCCC(C#N)N1CCN(S(=O)(=O)CCC(C)(C)C)CC1.
What is the InChIKey of 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile?
The InChIKey is GTTVSQDYHVBDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c1-5-6-14(13-16)17-8-10-18(11-9-17)21(19,20)12-7-15(2,3)4/h14H,5-12H2,1-4H3.
What are the key properties of 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile?
2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile has a molecular weight of 315.48 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 103521141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).