N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine

C13H22N4O2S — CID 114598691

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine
SMILESCN1CCN(CCNc2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C13H22N4O2S/c1-16-8-10-17(11-9-16)7-6-15-13-12(20(2,18)19)4-3-5-14-13/h3-5H,6-11H2,1-2H3,(H,14,15)
InChIKeyDTOKYTCZOKOUFJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.14
Rot. Bonds5

About N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine

N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine (PubChem CID 114598691) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine
PubChem CID114598691
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine
SMILESCN1CCN(CCNc2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C13H22N4O2S/c1-16-8-10-17(11-9-16)7-6-15-13-12(20(2,18)19)4-3-5-14-13/h3-5H,6-11H2,1-2H3,(H,14,15)
InChIKeyDTOKYTCZOKOUFJ-UHFFFAOYSA-N
XLogP0.14
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine (CID 114598691) is N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine is CN1CCN(CCNc2ncccc2S(C)(=O)=O)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine?
The InChIKey is DTOKYTCZOKOUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-16-8-10-17(11-9-16)7-6-15-13-12(20(2,18)19)4-3-5-14-13/h3-5H,6-11H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine?
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine has a molecular weight of 298.41 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine is sourced from PubChem (CID 114598691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).