2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

C24H23FN2O3S — CID 141309278

About 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 141309278) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
• PubChem CID: 141309278
• Molecular Formula: C24H23FN2O3S
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.14
• IUPAC Name: 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
• SMILES: CC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccccc1NS(=O)c1cccc(F)c1
• InChI: InChI=1S/C24H23FN2O3S/c1-24(2)14-16-12-15(23(28)29)10-11-20(16)26-22(24)19-8-3-4-9-21(19)27-31(30)18-7-5-6-17(25)13-18/h3-13,22,26-27H,14H2,1-2H3,(H,28,29)
• InChIKey: KTIAOZVYXIGVLZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?

The IUPAC name of 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 141309278) is 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.

What is the SMILES notation for 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?

The canonical SMILES for 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccccc1NS(=O)c1cccc(F)c1.

What is the InChIKey of 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?

The InChIKey is KTIAOZVYXIGVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-24(2)14-16-12-15(23(28)29)10-11-20(16)26-22(24)19-8-3-4-9-21(19)27-31(30)18-7-5-6-17(25)13-18/h3-13,22,26-27H,14H2,1-2H3,(H,28,29).

What are the key properties of 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?

2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-fluorophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 141309278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).