[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C31H27N3O7S — CID 92535450

About [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 92535450) has the molecular formula C31H27N3O7S and a molecular weight of 585.64 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 92535450
• Molecular Formula: C31H27N3O7S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.16
• IUPAC Name: [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C31H27N3O7S/c1-18(30(35)33-21-10-12-22(13-11-21)42(32,37)38)41-31(36)28-23-6-2-3-8-25(23)34-29-20(5-4-7-24(28)29)15-19-9-14-26-27(16-19)40-17-39-26/h2-3,6,8-16,18H,4-5,7,17H2,1H3,(H,33,35)(H2,32,37,38)/b20-15+/t18-/m1/s1
• InChIKey: YTMRGBNSIUCLQM-KETZHDHUSA-N
• XLogP: 4.67
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 92535450) is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is YTMRGBNSIUCLQM-KETZHDHUSA-N. The full InChI is InChI=1S/C31H27N3O7S/c1-18(30(35)33-21-10-12-22(13-11-21)42(32,37)38)41-31(36)28-23-6-2-3-8-25(23)34-29-20(5-4-7-24(28)29)15-19-9-14-26-27(16-19)40-17-39-26/h2-3,6,8-16,18H,4-5,7,17H2,1H3,(H,33,35)(H2,32,37,38)/b20-15+/t18-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 585.64 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 92535450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).