2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile

C13H26N4O2S — CID 106803568

IUPAC2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile
SMILESCCC(C#N)(CCCN1CCN(S(C)(=O)=O)CC1)NC
InChIInChI=1S/C13H26N4O2S/c1-4-13(12-14,15-2)6-5-7-16-8-10-17(11-9-16)20(3,18)19/h15H,4-11H2,1-3H3
InChIKeyRXBOEDKHXLEXNP-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.24
Rot. Bonds7

About 2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile

2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile (PubChem CID 106803568) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile
PubChem CID106803568
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Name2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile
SMILESCCC(C#N)(CCCN1CCN(S(C)(=O)=O)CC1)NC
InChIInChI=1S/C13H26N4O2S/c1-4-13(12-14,15-2)6-5-7-16-8-10-17(11-9-16)20(3,18)19/h15H,4-11H2,1-3H3
InChIKeyRXBOEDKHXLEXNP-UHFFFAOYSA-N
XLogP0.24
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-2-(ethylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile
CID 106803569
2-ethyl-2-(methylamino)-5-(4-propylpiperazin-1-yl)pentanenitrile
CID 106802818
5-(4-tert-butylpiperidin-1-yl)-2-ethyl-2-(methylamino)pentanenitrile
CID 106803491
5-(2,6-dimethylmorpholin-4-yl)-2-ethyl-2-(methylamino)pentanenitrile
CID 106802864
5-(2,5-dioxopyrrolidin-1-yl)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804177
1-hexyl-4-methylsulfonylpiperazine
CID 91481078
2-ethyl-5-(3-methoxy-4-methylpiperidin-1-yl)-2-(methylamino)pentanenitrile
CID 106804039
2-ethyl-2-(ethylamino)-5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile
CID 106802936
2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 62992779
2-ethyl-2-(methylamino)-5-(2-methylpyrrolidin-1-yl)pentanenitrile
CID 106802754
2-ethyl-2-(methylamino)-5-(3-morpholin-4-ylpyrrolidin-1-yl)pentanenitrile
CID 106803612
2,2-dimethyl-5-(4-methylsulfonylpiperazin-1-yl)pentanoic acid
CID 65254899

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile?
The IUPAC name of 2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile (CID 106803568) is 2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile is CCC(C#N)(CCCN1CCN(S(C)(=O)=O)CC1)NC.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile?
The InChIKey is RXBOEDKHXLEXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-4-13(12-14,15-2)6-5-7-16-8-10-17(11-9-16)20(3,18)19/h15H,4-11H2,1-3H3.
What are the key properties of 2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile?
2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile has a molecular weight of 302.44 g/mol, XLogP of 0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-(4-methylsulfonylpiperazin-1-yl)pentanenitrile is sourced from PubChem (CID 106803568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).