(3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate

C20H21Cl2N3O5S — CID 174340456

IUPAC(3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate
SMILESCC(C)c1nc(CCO)n(Cc2ccc(=O)[nH]c2)c1S(=O)(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H21Cl2N3O5S/c1-12(2)19-20(31(28,29)30-16-8-14(21)7-15(22)9-16)25(17(24-19)5-6-26)11-13-3-4-18(27)23-10-13/h3-4,7-10,12,26H,5-6,11H2,1-2H3,(H,23,27)
InChIKeyLWXIAYFNMXCROY-UHFFFAOYSA-N
MW486.38 g/mol
LogP3.35
Rot. Bonds8

About (3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate

(3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate (PubChem CID 174340456) has the molecular formula C20H21Cl2N3O5S and a molecular weight of 486.38 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate
PubChem CID174340456
Molecular FormulaC20H21Cl2N3O5S
Molecular Weight486.38 g/mol
Exact Mass485.06
IUPAC Name(3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate
SMILESCC(C)c1nc(CCO)n(Cc2ccc(=O)[nH]c2)c1S(=O)(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H21Cl2N3O5S/c1-12(2)19-20(31(28,29)30-16-8-14(21)7-15(22)9-16)25(17(24-19)5-6-26)11-13-3-4-18(27)23-10-13/h3-4,7-10,12,26H,5-6,11H2,1-2H3,(H,23,27)
InChIKeyLWXIAYFNMXCROY-UHFFFAOYSA-N
XLogP3.35
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate?
The IUPAC name of (3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate (CID 174340456) is (3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate.
What is the SMILES notation for (3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate?
The canonical SMILES for (3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate is CC(C)c1nc(CCO)n(Cc2ccc(=O)[nH]c2)c1S(=O)(=O)Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate?
The InChIKey is LWXIAYFNMXCROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O5S/c1-12(2)19-20(31(28,29)30-16-8-14(21)7-15(22)9-16)25(17(24-19)5-6-26)11-13-3-4-18(27)23-10-13/h3-4,7-10,12,26H,5-6,11H2,1-2H3,(H,23,27).
What are the key properties of (3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate?
(3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate has a molecular weight of 486.38 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 2-(2-hydroxyethyl)-3-[(6-oxo-1H-pyridin-3-yl)methyl]-5-propan-2-ylimidazole-4-sulfonate is sourced from PubChem (CID 174340456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).