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

C19H14ClFN4O4S — CID 174646636

IUPAC1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2F)C(S(=O)(=O)O)N1c1ccc(C#N)cc1
InChIInChI=1S/C19H14ClFN4O4S/c1-19(2)17(26)24(14-8-5-12(10-23)15(20)16(14)21)18(30(27,28)29)25(19)13-6-3-11(9-22)4-7-13/h3-8,18H,1-2H3,(H,27,28,29)
InChIKeyGZGOIDFQZXGDHY-UHFFFAOYSA-N
MW448.86 g/mol
LogP3.03
Rot. Bonds3

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

1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid (PubChem CID 174646636) has the molecular formula C19H14ClFN4O4S and a molecular weight of 448.86 g/mol. Its IUPAC name is 1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid.

Molecular Properties

Compound Name1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid
PubChem CID174646636
Molecular FormulaC19H14ClFN4O4S
Molecular Weight448.86 g/mol
Exact Mass448.04
IUPAC Name1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2F)C(S(=O)(=O)O)N1c1ccc(C#N)cc1
InChIInChI=1S/C19H14ClFN4O4S/c1-19(2)17(26)24(14-8-5-12(10-23)15(20)16(14)21)18(30(27,28)29)25(19)13-6-3-11(9-22)4-7-13/h3-8,18H,1-2H3,(H,27,28,29)
InChIKeyGZGOIDFQZXGDHY-UHFFFAOYSA-N
XLogP3.03
TPSA125.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 53.03
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)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid?
The IUPAC name of 1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid (CID 174646636) is 1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid.
What is the SMILES notation for 1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid?
The canonical SMILES for 1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2F)C(S(=O)(=O)O)N1c1ccc(C#N)cc1.
What is the InChIKey of 1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid?
The InChIKey is GZGOIDFQZXGDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O4S/c1-19(2)17(26)24(14-8-5-12(10-23)15(20)16(14)21)18(30(27,28)29)25(19)13-6-3-11(9-22)4-7-13/h3-8,18H,1-2H3,(H,27,28,29).
What are the key properties of 1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid?
1-(3-chloro-4-cyano-2-fluorophenyl)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid has a molecular weight of 448.86 g/mol, XLogP of 3.03, 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)-3-(4-cyanophenyl)-4,4-dimethyl-5-oxoimidazolidine-2-sulfonic acid is sourced from PubChem (CID 174646636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).