[6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate

C17H20N2O4S — CID 86584502

IUPAC[6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CN3CCOCC3)nc2)cc1
InChIInChI=1S/C17H20N2O4S/c1-14-2-6-17(7-3-14)24(20,21)23-16-5-4-15(18-12-16)13-19-8-10-22-11-9-19/h2-7,12H,8-11,13H2,1H3
InChIKeyVQIFTXBHACCURC-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.99
Rot. Bonds5

About [6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate

[6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate (PubChem CID 86584502) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is [6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate
PubChem CID86584502
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name[6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CN3CCOCC3)nc2)cc1
InChIInChI=1S/C17H20N2O4S/c1-14-2-6-17(7-3-14)24(20,21)23-16-5-4-15(18-12-16)13-19-8-10-22-11-9-19/h2-7,12H,8-11,13H2,1H3
InChIKeyVQIFTXBHACCURC-UHFFFAOYSA-N
XLogP1.99
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate?
The IUPAC name of [6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate (CID 86584502) is [6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(CN3CCOCC3)nc2)cc1.
What is the InChIKey of [6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate?
The InChIKey is VQIFTXBHACCURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-14-2-6-17(7-3-14)24(20,21)23-16-5-4-15(18-12-16)13-19-8-10-22-11-9-19/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate?
[6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate has a molecular weight of 348.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(morpholin-4-ylmethyl)-3-pyridinyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86584502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).