[4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol

C16H17Cl2NO4S — CID 19417349

IUPAC[4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol
SMILESCCOc1c(S(=O)(=O)CO)ccc(Cc2c(Cl)ccnc2Cl)c1C
InChIInChI=1S/C16H17Cl2NO4S/c1-3-23-15-10(2)11(4-5-14(15)24(21,22)9-20)8-12-13(17)6-7-19-16(12)18/h4-7,20H,3,8-9H2,1-2H3
InChIKeyGYAALARTUXSVDE-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.41
Rot. Bonds6

About [4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol

[4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol (PubChem CID 19417349) has the molecular formula C16H17Cl2NO4S and a molecular weight of 390.29 g/mol. Its IUPAC name is [4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol.

Molecular Properties

Compound Name[4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol
PubChem CID19417349
Molecular FormulaC16H17Cl2NO4S
Molecular Weight390.29 g/mol
Exact Mass389.03
IUPAC Name[4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol
SMILESCCOc1c(S(=O)(=O)CO)ccc(Cc2c(Cl)ccnc2Cl)c1C
InChIInChI=1S/C16H17Cl2NO4S/c1-3-23-15-10(2)11(4-5-14(15)24(21,22)9-20)8-12-13(17)6-7-19-16(12)18/h4-7,20H,3,8-9H2,1-2H3
InChIKeyGYAALARTUXSVDE-UHFFFAOYSA-N
XLogP3.41
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol?
The IUPAC name of [4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol (CID 19417349) is [4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol.
What is the SMILES notation for [4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol?
The canonical SMILES for [4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol is CCOc1c(S(=O)(=O)CO)ccc(Cc2c(Cl)ccnc2Cl)c1C.
What is the InChIKey of [4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol?
The InChIKey is GYAALARTUXSVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4S/c1-3-23-15-10(2)11(4-5-14(15)24(21,22)9-20)8-12-13(17)6-7-19-16(12)18/h4-7,20H,3,8-9H2,1-2H3.
What are the key properties of [4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol?
[4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol has a molecular weight of 390.29 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dichloro-3-pyridinyl)methyl]-2-ethoxy-3-methylphenyl]sulfonylmethanol is sourced from PubChem (CID 19417349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).