N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine

C13H22N4O2S — CID 79251269

IUPACN-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine
SMILESCCNc1ccnc(CN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C13H22N4O2S/c1-3-14-12-4-5-15-13(10-12)11-16-6-8-17(9-7-16)20(2,18)19/h4-5,10H,3,6-9,11H2,1-2H3,(H,14,15)
InChIKeyURTMXYUAVKQCDL-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.59
Rot. Bonds5

About N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine

N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine (PubChem CID 79251269) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine.

Molecular Properties

Compound NameN-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine
PubChem CID79251269
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine
SMILESCCNc1ccnc(CN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C13H22N4O2S/c1-3-14-12-4-5-15-13(10-12)11-16-6-8-17(9-7-16)20(2,18)19/h4-5,10H,3,6-9,11H2,1-2H3,(H,14,15)
InChIKeyURTMXYUAVKQCDL-UHFFFAOYSA-N
XLogP0.59
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine?
The IUPAC name of N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine (CID 79251269) is N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine.
What is the SMILES notation for N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine?
The canonical SMILES for N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine is CCNc1ccnc(CN2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine?
The InChIKey is URTMXYUAVKQCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-14-12-4-5-15-13(10-12)11-16-6-8-17(9-7-16)20(2,18)19/h4-5,10H,3,6-9,11H2,1-2H3,(H,14,15).
What are the key properties of N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine?
N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine has a molecular weight of 298.41 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyridin-4-amine is sourced from PubChem (CID 79251269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).