1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid

C18H16ClFN4O4S — CID 174646638

IUPAC1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid
SMILESCc1ccc(N2C(S(=O)(=O)O)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cn1
InChIInChI=1S/C18H16ClFN4O4S/c1-10-4-6-12(9-22-10)24-17(29(26,27)28)23(16(25)18(24,2)3)13-7-5-11(8-21)14(19)15(13)20/h4-7,9,17H,1-3H3,(H,26,27,28)
InChIKeyWMGMYDOMEIWRLZ-UHFFFAOYSA-N
MW438.87 g/mol
LogP2.86
Rot. Bonds3

About 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid

1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid (PubChem CID 174646638) has the molecular formula C18H16ClFN4O4S and a molecular weight of 438.87 g/mol. Its IUPAC name is 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid.

Molecular Properties

Compound Name1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid
PubChem CID174646638
Molecular FormulaC18H16ClFN4O4S
Molecular Weight438.87 g/mol
Exact Mass438.06
IUPAC Name1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid
SMILESCc1ccc(N2C(S(=O)(=O)O)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cn1
InChIInChI=1S/C18H16ClFN4O4S/c1-10-4-6-12(9-22-10)24-17(29(26,27)28)23(16(25)18(24,2)3)13-7-5-11(8-21)14(19)15(13)20/h4-7,9,17H,1-3H3,(H,26,27,28)
InChIKeyWMGMYDOMEIWRLZ-UHFFFAOYSA-N
XLogP2.86
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid?
The IUPAC name of 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid (CID 174646638) is 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid.
What is the SMILES notation for 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid?
The canonical SMILES for 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid is Cc1ccc(N2C(S(=O)(=O)O)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cn1.
What is the InChIKey of 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid?
The InChIKey is WMGMYDOMEIWRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O4S/c1-10-4-6-12(9-22-10)24-17(29(26,27)28)23(16(25)18(24,2)3)13-7-5-11(8-21)14(19)15(13)20/h4-7,9,17H,1-3H3,(H,26,27,28).
What are the key properties of 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid?
1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid has a molecular weight of 438.87 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxoimidazolidine-2-sulfonic acid is sourced from PubChem (CID 174646638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).