(3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate

C16H20Cl2N2O4S — CID 174328648

IUPAC(3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate
SMILESCCn1c(CCO)nc(C(C)C)c1S(=O)(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H20Cl2N2O4S/c1-4-20-14(5-6-21)19-15(10(2)3)16(20)25(22,23)24-13-8-11(17)7-12(18)9-13/h7-10,21H,4-6H2,1-3H3
InChIKeyXUSLCQMPXLVIIN-UHFFFAOYSA-N
MW407.32 g/mol
LogP3.64
Rot. Bonds7

About (3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate

(3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate (PubChem CID 174328648) has the molecular formula C16H20Cl2N2O4S and a molecular weight of 407.32 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate
PubChem CID174328648
Molecular FormulaC16H20Cl2N2O4S
Molecular Weight407.32 g/mol
Exact Mass406.05
IUPAC Name(3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate
SMILESCCn1c(CCO)nc(C(C)C)c1S(=O)(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H20Cl2N2O4S/c1-4-20-14(5-6-21)19-15(10(2)3)16(20)25(22,23)24-13-8-11(17)7-12(18)9-13/h7-10,21H,4-6H2,1-3H3
InChIKeyXUSLCQMPXLVIIN-UHFFFAOYSA-N
XLogP3.64
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
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 (3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate?
The IUPAC name of (3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate (CID 174328648) is (3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate.
What is the SMILES notation for (3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate?
The canonical SMILES for (3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate is CCn1c(CCO)nc(C(C)C)c1S(=O)(=O)Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate?
The InChIKey is XUSLCQMPXLVIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O4S/c1-4-20-14(5-6-21)19-15(10(2)3)16(20)25(22,23)24-13-8-11(17)7-12(18)9-13/h7-10,21H,4-6H2,1-3H3.
What are the key properties of (3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate?
(3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate has a molecular weight of 407.32 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate is sourced from PubChem (CID 174328648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).