2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol

C15H18N2O4S — CID 10236703

IUPAC2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol
SMILESCC(C)C(O)Oc1cccnc1-c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C15H18N2O4S/c1-10(2)15(18)21-12-5-4-8-16-14(12)11-6-7-13(17-9-11)22(3,19)20/h4-10,15,18H,1-3H3
InChIKeyQHIVDRRISPNNAQ-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.90
Rot. Bonds5

About 2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol

2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol (PubChem CID 10236703) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol.

Molecular Properties

Compound Name2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol
PubChem CID10236703
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol
SMILESCC(C)C(O)Oc1cccnc1-c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C15H18N2O4S/c1-10(2)15(18)21-12-5-4-8-16-14(12)11-6-7-13(17-9-11)22(3,19)20/h4-10,15,18H,1-3H3
InChIKeyQHIVDRRISPNNAQ-UHFFFAOYSA-N
XLogP1.90
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol?
The IUPAC name of 2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol (CID 10236703) is 2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol.
What is the SMILES notation for 2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol?
The canonical SMILES for 2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol is CC(C)C(O)Oc1cccnc1-c1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol?
The InChIKey is QHIVDRRISPNNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-10(2)15(18)21-12-5-4-8-16-14(12)11-6-7-13(17-9-11)22(3,19)20/h4-10,15,18H,1-3H3.
What are the key properties of 2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol?
2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol has a molecular weight of 322.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]oxy]propan-1-ol is sourced from PubChem (CID 10236703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).