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

C19H17ClFN3O4S — CID 174646639

IUPAC1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid
SMILESCc1ccc(N2C(S(=O)(=O)O)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cc1
InChIInChI=1S/C19H17ClFN3O4S/c1-11-4-7-13(8-5-11)24-18(29(26,27)28)23(17(25)19(24,2)3)14-9-6-12(10-22)15(20)16(14)21/h4-9,18H,1-3H3,(H,26,27,28)
InChIKeyMBCOZQVDVONBLV-UHFFFAOYSA-N
MW437.88 g/mol
LogP3.46
Rot. Bonds3

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

1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid (PubChem CID 174646639) has the molecular formula C19H17ClFN3O4S and a molecular weight of 437.88 g/mol. Its IUPAC name is 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid.

Molecular Properties

Compound Name1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid
PubChem CID174646639
Molecular FormulaC19H17ClFN3O4S
Molecular Weight437.88 g/mol
Exact Mass437.06
IUPAC Name1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid
SMILESCc1ccc(N2C(S(=O)(=O)O)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cc1
InChIInChI=1S/C19H17ClFN3O4S/c1-11-4-7-13(8-5-11)24-18(29(26,27)28)23(17(25)19(24,2)3)14-9-6-12(10-22)15(20)16(14)21/h4-9,18H,1-3H3,(H,26,27,28)
InChIKeyMBCOZQVDVONBLV-UHFFFAOYSA-N
XLogP3.46
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid?
The IUPAC name of 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid (CID 174646639) is 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid.
What is the SMILES notation for 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid?
The canonical SMILES for 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid is Cc1ccc(N2C(S(=O)(=O)O)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cc1.
What is the InChIKey of 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid?
The InChIKey is MBCOZQVDVONBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O4S/c1-11-4-7-13(8-5-11)24-18(29(26,27)28)23(17(25)19(24,2)3)14-9-6-12(10-22)15(20)16(14)21/h4-9,18H,1-3H3,(H,26,27,28).
What are the key properties of 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid?
1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid has a molecular weight of 437.88 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyano-2-fluorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-5-oxoimidazolidine-2-sulfonic acid is sourced from PubChem (CID 174646639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).