[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C29H25N3O5S — CID 98409680

About [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 98409680) has the molecular formula C29H25N3O5S and a molecular weight of 527.60 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 98409680
• Molecular Formula: C29H25N3O5S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.15
• IUPAC Name: [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C29H25N3O5S/c1-18(28(33)31-21-12-14-22(15-13-21)38(30,35)36)37-29(34)26-23-9-5-6-10-25(23)32-27-20(11-16-24(26)27)17-19-7-3-2-4-8-19/h2-10,12-15,17-18H,11,16H2,1H3,(H,31,33)(H2,30,35,36)/b20-17-/t18-/m1/s1
• InChIKey: KUVVLNXWBRRWMZ-FBKQIBBUSA-N
• XLogP: 4.55
• TPSA: 128.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 98409680) is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is KUVVLNXWBRRWMZ-FBKQIBBUSA-N. The full InChI is InChI=1S/C29H25N3O5S/c1-18(28(33)31-21-12-14-22(15-13-21)38(30,35)36)37-29(34)26-23-9-5-6-10-25(23)32-27-20(11-16-24(26)27)17-19-7-3-2-4-8-19/h2-10,12-15,17-18H,11,16H2,1H3,(H,31,33)(H2,30,35,36)/b20-17-/t18-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 98409680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).