[2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol

C13H17N3O4S — CID 86787993

IUPAC[2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol
SMILESCCOc1cccc(CS(=O)(=O)c2ncc(CO)n2C)n1
InChIInChI=1S/C13H17N3O4S/c1-3-20-12-6-4-5-10(15-12)9-21(18,19)13-14-7-11(8-17)16(13)2/h4-7,17H,3,8-9H2,1-2H3
InChIKeyQMSUHHGHRUORCG-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.68
Rot. Bonds6

About [2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol

[2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol (PubChem CID 86787993) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is [2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol
PubChem CID86787993
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name[2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol
SMILESCCOc1cccc(CS(=O)(=O)c2ncc(CO)n2C)n1
InChIInChI=1S/C13H17N3O4S/c1-3-20-12-6-4-5-10(15-12)9-21(18,19)13-14-7-11(8-17)16(13)2/h4-7,17H,3,8-9H2,1-2H3
InChIKeyQMSUHHGHRUORCG-UHFFFAOYSA-N
XLogP0.68
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol?
The IUPAC name of [2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol (CID 86787993) is [2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol.
What is the SMILES notation for [2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol?
The canonical SMILES for [2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol is CCOc1cccc(CS(=O)(=O)c2ncc(CO)n2C)n1.
What is the InChIKey of [2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol?
The InChIKey is QMSUHHGHRUORCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-20-12-6-4-5-10(15-12)9-21(18,19)13-14-7-11(8-17)16(13)2/h4-7,17H,3,8-9H2,1-2H3.
What are the key properties of [2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol?
[2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol has a molecular weight of 311.36 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-ethoxy-2-pyridinyl)methylsulfonyl]-3-methylimidazol-4-yl]methanol is sourced from PubChem (CID 86787993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).