3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid

C22H17F2NO6S2 — CID 175307031

About 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid

3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid (PubChem CID 175307031) has the molecular formula C22H17F2NO6S2 and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid
• PubChem CID: 175307031
• Molecular Formula: C22H17F2NO6S2
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.05
• IUPAC Name: 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid
• SMILES: O=C(O)c1cccc(S(=O)(=O)N2CCCc3ccc(S(=O)(=O)c4ccc(F)cc4F)cc32)c1
• InChI: InChI=1S/C22H17F2NO6S2/c23-16-7-9-21(19(24)12-16)32(28,29)17-8-6-14-4-2-10-25(20(14)13-17)33(30,31)18-5-1-3-15(11-18)22(26)27/h1,3,5-9,11-13H,2,4,10H2,(H,26,27)
• InChIKey: AZTNVNMSXUEHQC-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid?

The IUPAC name of 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid (CID 175307031) is 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid.

What is the SMILES notation for 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid?

The canonical SMILES for 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCCc3ccc(S(=O)(=O)c4ccc(F)cc4F)cc32)c1.

What is the InChIKey of 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid?

The InChIKey is AZTNVNMSXUEHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO6S2/c23-16-7-9-21(19(24)12-16)32(28,29)17-8-6-14-4-2-10-25(20(14)13-17)33(30,31)18-5-1-3-15(11-18)22(26)27/h1,3,5-9,11-13H,2,4,10H2,(H,26,27).

What are the key properties of 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid?

3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid has a molecular weight of 493.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 175307031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).