[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

C24H29N3O9S — CID 93472955

About [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (PubChem CID 93472955) has the molecular formula C24H29N3O9S and a molecular weight of 535.58 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
• PubChem CID: 93472955
• Molecular Formula: C24H29N3O9S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.16
• IUPAC Name: [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
• SMILES: CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C24H29N3O9S/c1-3-34-21-14-17(4-9-20(21)35-15-22(28)27-10-12-33-13-11-27)24(30)36-16(2)23(29)26-18-5-7-19(8-6-18)37(25,31)32/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,26,29)(H2,25,31,32)/t16-/m1/s1
• InChIKey: NMNRDMOQBVKZHB-MRXNPFEDSA-N
• XLogP: 1.15
• TPSA: 163.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?

The IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (CID 93472955) is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.

What is the SMILES notation for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?

The canonical SMILES for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?

The InChIKey is NMNRDMOQBVKZHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29N3O9S/c1-3-34-21-14-17(4-9-20(21)35-15-22(28)27-10-12-33-13-11-27)24(30)36-16(2)23(29)26-18-5-7-19(8-6-18)37(25,31)32/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,26,29)(H2,25,31,32)/t16-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate has a molecular weight of 535.58 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is sourced from PubChem (CID 93472955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).