3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine

C18H22N6O2S — CID 118628221

IUPAC3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine
SMILESCNCCNc1nc(Nc2cc(C)[nH]n2)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22N6O2S/c1-13-12-17(24-23-13)21-16-9-8-15(18(22-16)20-11-10-19-2)27(25,26)14-6-4-3-5-7-14/h3-9,12,19H,10-11H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyGRYBYPPLTBQQAW-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.32
Rot. Bonds8

About 3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine

3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine (PubChem CID 118628221) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine
PubChem CID118628221
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine
SMILESCNCCNc1nc(Nc2cc(C)[nH]n2)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22N6O2S/c1-13-12-17(24-23-13)21-16-9-8-15(18(22-16)20-11-10-19-2)27(25,26)14-6-4-3-5-7-14/h3-9,12,19H,10-11H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyGRYBYPPLTBQQAW-UHFFFAOYSA-N
XLogP2.32
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine?
The IUPAC name of 3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine (CID 118628221) is 3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine.
What is the SMILES notation for 3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine?
The canonical SMILES for 3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine is CNCCNc1nc(Nc2cc(C)[nH]n2)ccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine?
The InChIKey is GRYBYPPLTBQQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-13-12-17(24-23-13)21-16-9-8-15(18(22-16)20-11-10-19-2)27(25,26)14-6-4-3-5-7-14/h3-9,12,19H,10-11H2,1-2H3,(H3,20,21,22,23,24).
What are the key properties of 3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine?
3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine has a molecular weight of 386.48 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-N-[2-(methylamino)ethyl]-6-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine is sourced from PubChem (CID 118628221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).