N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine

C13H21ClN4O2S — CID 63004009

IUPACN-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine
SMILESCCNCc1nc(N2CCN(S(C)(=O)=O)CC2)ccc1Cl
InChIInChI=1S/C13H21ClN4O2S/c1-3-15-10-12-11(14)4-5-13(16-12)17-6-8-18(9-7-17)21(2,19)20/h4-5,15H,3,6-10H2,1-2H3
InChIKeyDFWLUQVLBFDBFG-UHFFFAOYSA-N
MW332.86 g/mol
LogP0.93
Rot. Bonds5

About N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine

N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine (PubChem CID 63004009) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine
PubChem CID63004009
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC NameN-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine
SMILESCCNCc1nc(N2CCN(S(C)(=O)=O)CC2)ccc1Cl
InChIInChI=1S/C13H21ClN4O2S/c1-3-15-10-12-11(14)4-5-13(16-12)17-6-8-18(9-7-17)21(2,19)20/h4-5,15H,3,6-10H2,1-2H3
InChIKeyDFWLUQVLBFDBFG-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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Related Compounds

1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine
CID 63003835
N-[[3-chloro-6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-pyridinyl]methyl]ethanamine
CID 63026350
N-[[3-chloro-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyridinyl]methyl]ethanamine
CID 79164517
N-[[5-chloro-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine
CID 63003113
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 62994333
N-[(3-chloro-6-pyrrolidin-1-yl-2-pyridinyl)methyl]-2-methylpropan-1-amine
CID 55054651
N-[[3-chloro-6-(4-ethyl-3-methylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine
CID 63619764
N-[[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine
CID 63619428
N-[[3-chloro-6-(1,3-dihydroisoindol-2-yl)-2-pyridinyl]methyl]propan-1-amine
CID 62285900
3-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyridazine
CID 55025868
N-[[3-chloro-6-(2-propylpiperidin-1-yl)-2-pyridinyl]methyl]ethanamine
CID 83061614
N-[(3-chloro-6-morpholin-4-yl-2-pyridinyl)methyl]-2-methylpropan-1-amine
CID 62285577

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine (CID 63004009) is N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine is CCNCc1nc(N2CCN(S(C)(=O)=O)CC2)ccc1Cl.
What is the InChIKey of N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine?
The InChIKey is DFWLUQVLBFDBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-3-15-10-12-11(14)4-5-13(16-12)17-6-8-18(9-7-17)21(2,19)20/h4-5,15H,3,6-10H2,1-2H3.
What are the key properties of N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine?
N-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-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-[[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 63004009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).