2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid

C22H15Cl3N4O6S2 — CID 142688441

About 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid

2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid (PubChem CID 142688441) has the molecular formula C22H15Cl3N4O6S2 and a molecular weight of 601.88 g/mol. Its IUPAC name is 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid
• PubChem CID: 142688441
• Molecular Formula: C22H15Cl3N4O6S2
• Molecular Weight: 601.88 g/mol
• Exact Mass: 599.95
• IUPAC Name: 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid
• SMILES: NC(C(=O)O)(C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)C(O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H15Cl3N4O6S2/c23-11-5-6-12(16(9-11)29-37(34,35)17-3-1-2-15-18(17)28-36-27-15)20(31)22(26,21(32)33)19(30)10-4-7-13(24)14(25)8-10/h1-9,19,29-30H,26H2,(H,32,33)
• InChIKey: NQHASEYUPABXJA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 172.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.88
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid?

The IUPAC name of 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid (CID 142688441) is 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid.

What is the SMILES notation for 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid?

The canonical SMILES for 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid is NC(C(=O)O)(C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)C(O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid?

The InChIKey is NQHASEYUPABXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N4O6S2/c23-11-5-6-12(16(9-11)29-37(34,35)17-3-1-2-15-18(17)28-36-27-15)20(31)22(26,21(32)33)19(30)10-4-7-13(24)14(25)8-10/h1-9,19,29-30H,26H2,(H,32,33).

What are the key properties of 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid?

2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid has a molecular weight of 601.88 g/mol, XLogP of 4.15, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 142688441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).