(3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate

C18H23Cl2N3O6S — CID 174329232

IUPAC(3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate
SMILESCC(O)Cn1c(CCOC(N)=O)nc(C(C)C)c1S(=O)(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H23Cl2N3O6S/c1-10(2)16-17(30(26,27)29-14-7-12(19)6-13(20)8-14)23(9-11(3)24)15(22-16)4-5-28-18(21)25/h6-8,10-11,24H,4-5,9H2,1-3H3,(H2,21,25)
InChIKeyYMYQNZDWJCXABN-UHFFFAOYSA-N
MW480.37 g/mol
LogP3.10
Rot. Bonds9

About (3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate

(3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate (PubChem CID 174329232) has the molecular formula C18H23Cl2N3O6S and a molecular weight of 480.37 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate
PubChem CID174329232
Molecular FormulaC18H23Cl2N3O6S
Molecular Weight480.37 g/mol
Exact Mass479.07
IUPAC Name(3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate
SMILESCC(O)Cn1c(CCOC(N)=O)nc(C(C)C)c1S(=O)(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H23Cl2N3O6S/c1-10(2)16-17(30(26,27)29-14-7-12(19)6-13(20)8-14)23(9-11(3)24)15(22-16)4-5-28-18(21)25/h6-8,10-11,24H,4-5,9H2,1-3H3,(H2,21,25)
InChIKeyYMYQNZDWJCXABN-UHFFFAOYSA-N
XLogP3.10
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate?
The IUPAC name of (3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate (CID 174329232) is (3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate.
What is the SMILES notation for (3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate?
The canonical SMILES for (3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate is CC(O)Cn1c(CCOC(N)=O)nc(C(C)C)c1S(=O)(=O)Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate?
The InChIKey is YMYQNZDWJCXABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O6S/c1-10(2)16-17(30(26,27)29-14-7-12(19)6-13(20)8-14)23(9-11(3)24)15(22-16)4-5-28-18(21)25/h6-8,10-11,24H,4-5,9H2,1-3H3,(H2,21,25).
What are the key properties of (3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate?
(3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate has a molecular weight of 480.37 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 2-(2-carbamoyloxyethyl)-3-(2-hydroxypropyl)-5-propan-2-ylimidazole-4-sulfonate is sourced from PubChem (CID 174329232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).