1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone

C18H22N2O4S — CID 86818090

IUPAC1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(N(C)CCCOc2ccc(S(C)(=O)=O)cc2)ccn1
InChIInChI=1S/C18H22N2O4S/c1-14(21)18-13-15(9-10-19-18)20(2)11-4-12-24-16-5-7-17(8-6-16)25(3,22)23/h5-10,13H,4,11-12H2,1-3H3
InChIKeyPLQXAAADOGFLDN-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.59
Rot. Bonds8

About 1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone

1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone (PubChem CID 86818090) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone
PubChem CID86818090
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(N(C)CCCOc2ccc(S(C)(=O)=O)cc2)ccn1
InChIInChI=1S/C18H22N2O4S/c1-14(21)18-13-15(9-10-19-18)20(2)11-4-12-24-16-5-7-17(8-6-16)25(3,22)23/h5-10,13H,4,11-12H2,1-3H3
InChIKeyPLQXAAADOGFLDN-UHFFFAOYSA-N
XLogP2.59
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone (CID 86818090) is 1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone is CC(=O)c1cc(N(C)CCCOc2ccc(S(C)(=O)=O)cc2)ccn1.
What is the InChIKey of 1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone?
The InChIKey is PLQXAAADOGFLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-14(21)18-13-15(9-10-19-18)20(2)11-4-12-24-16-5-7-17(8-6-16)25(3,22)23/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of 1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone?
1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone has a molecular weight of 362.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone is sourced from PubChem (CID 86818090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).