3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid

C28H28Cl2N2O10S — CID 87799398

About 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid

3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid (PubChem CID 87799398) has the molecular formula C28H28Cl2N2O10S and a molecular weight of 655.51 g/mol. Its IUPAC name is 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid
• PubChem CID: 87799398
• Molecular Formula: C28H28Cl2N2O10S
• Molecular Weight: 655.51 g/mol
• Exact Mass: 654.08
• IUPAC Name: 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid
• SMILES: COc1cc(C(=O)N2CCO[C@](CCc3cccc(S(=O)(=O)O)c3[N+](=O)[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
• InChI: InChI=1S/C28H28Cl2N2O10S/c1-39-22-13-18(14-23(40-2)26(22)41-3)27(33)31-11-12-42-28(16-31,19-7-8-20(29)21(30)15-19)10-9-17-5-4-6-24(43(36,37)38)25(17)32(34)35/h4-8,13-15H,9-12,16H2,1-3H3,(H,36,37,38)/t28-/m0/s1
• InChIKey: AZPXCEDPXWHYIW-NDEPHWFRSA-N
• XLogP: 5.17
• TPSA: 154.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid?

The IUPAC name of 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid (CID 87799398) is 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid.

What is the SMILES notation for 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid?

The canonical SMILES for 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid is COc1cc(C(=O)N2CCO[C@](CCc3cccc(S(=O)(=O)O)c3[N+](=O)[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.

What is the InChIKey of 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid?

The InChIKey is AZPXCEDPXWHYIW-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28Cl2N2O10S/c1-39-22-13-18(14-23(40-2)26(22)41-3)27(33)31-11-12-42-28(16-31,19-7-8-20(29)21(30)15-19)10-9-17-5-4-6-24(43(36,37)38)25(17)32(34)35/h4-8,13-15H,9-12,16H2,1-3H3,(H,36,37,38)/t28-/m0/s1.

What are the key properties of 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid?

3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid has a molecular weight of 655.51 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-2-nitrobenzenesulfonic acid is sourced from PubChem (CID 87799398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).