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

C12H19ClN4O2S — CID 63003835

IUPAC1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine
SMILESCNCc1nc(N2CCN(S(C)(=O)=O)CC2)ccc1Cl
InChIInChI=1S/C12H19ClN4O2S/c1-14-9-11-10(13)3-4-12(15-11)16-5-7-17(8-6-16)20(2,18)19/h3-4,14H,5-9H2,1-2H3
InChIKeySVUPAZMTDKNDBE-UHFFFAOYSA-N
MW318.83 g/mol
LogP0.54
Rot. Bonds4

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

1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine (PubChem CID 63003835) has the molecular formula C12H19ClN4O2S and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine
PubChem CID63003835
Molecular FormulaC12H19ClN4O2S
Molecular Weight318.83 g/mol
Exact Mass318.09
IUPAC Name1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine
SMILESCNCc1nc(N2CCN(S(C)(=O)=O)CC2)ccc1Cl
InChIInChI=1S/C12H19ClN4O2S/c1-14-9-11-10(13)3-4-12(15-11)16-5-7-17(8-6-16)20(2,18)19/h3-4,14H,5-9H2,1-2H3
InChIKeySVUPAZMTDKNDBE-UHFFFAOYSA-N
XLogP0.54
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine (CID 63003835) is 1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine is CNCc1nc(N2CCN(S(C)(=O)=O)CC2)ccc1Cl.
What is the InChIKey of 1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine?
The InChIKey is SVUPAZMTDKNDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2S/c1-14-9-11-10(13)3-4-12(15-11)16-5-7-17(8-6-16)20(2,18)19/h3-4,14H,5-9H2,1-2H3.
What are the key properties of 1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine?
1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine has a molecular weight of 318.83 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 63003835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).