N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine

C13H21ClN4O2S — CID 63003113

IUPACN-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cnc(N2CCN(S(C)(=O)=O)CC2)c(Cl)c1
InChIInChI=1S/C13H21ClN4O2S/c1-3-15-9-11-8-12(14)13(16-10-11)17-4-6-18(7-5-17)21(2,19)20/h8,10,15H,3-7,9H2,1-2H3
InChIKeyATEOABWEBBUBOK-UHFFFAOYSA-N
MW332.86 g/mol
LogP0.93
Rot. Bonds5

About N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine

N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine (PubChem CID 63003113) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine
PubChem CID63003113
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC NameN-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cnc(N2CCN(S(C)(=O)=O)CC2)c(Cl)c1
InChIInChI=1S/C13H21ClN4O2S/c1-3-15-9-11-8-12(14)13(16-10-11)17-4-6-18(7-5-17)21(2,19)20/h8,10,15H,3-7,9H2,1-2H3
InChIKeyATEOABWEBBUBOK-UHFFFAOYSA-N
XLogP0.93
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine (CID 63003113) is N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine is CCNCc1cnc(N2CCN(S(C)(=O)=O)CC2)c(Cl)c1.
What is the InChIKey of N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine?
The InChIKey is ATEOABWEBBUBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-3-15-9-11-8-12(14)13(16-10-11)17-4-6-18(7-5-17)21(2,19)20/h8,10,15H,3-7,9H2,1-2H3.
What are the key properties of N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine?
N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine has a molecular weight of 332.86 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 63003113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).