2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C26H29BClN3O7S — CID 171781277

About 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 171781277) has the molecular formula C26H29BClN3O7S and a molecular weight of 573.86 g/mol. Its IUPAC name is 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• PubChem CID: 171781277
• Molecular Formula: C26H29BClN3O7S
• Molecular Weight: 573.86 g/mol
• Exact Mass: 573.15
• IUPAC Name: 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• SMILES: CC1(C)OB(c2ccc(C(=O)O)c(Nc3c(S(=O)(=O)N4CCOCC4)cnc4ccc(Cl)cc34)c2)OC1(C)C
• InChI: InChI=1S/C26H29BClN3O7S/c1-25(2)26(3,4)38-27(37-25)16-5-7-18(24(32)33)21(13-16)30-23-19-14-17(28)6-8-20(19)29-15-22(23)39(34,35)31-9-11-36-12-10-31/h5-8,13-15H,9-12H2,1-4H3,(H,29,30)(H,32,33)
• InChIKey: ZEUHFOOMRWEGJZ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.86
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The IUPAC name of 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 171781277) is 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

What is the SMILES notation for 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The canonical SMILES for 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC1(C)OB(c2ccc(C(=O)O)c(Nc3c(S(=O)(=O)N4CCOCC4)cnc4ccc(Cl)cc34)c2)OC1(C)C.

What is the InChIKey of 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The InChIKey is ZEUHFOOMRWEGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BClN3O7S/c1-25(2)26(3,4)38-27(37-25)16-5-7-18(24(32)33)21(13-16)30-23-19-14-17(28)6-8-20(19)29-15-22(23)39(34,35)31-9-11-36-12-10-31/h5-8,13-15H,9-12H2,1-4H3,(H,29,30)(H,32,33).

What are the key properties of 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 573.86 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 171781277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).