amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate

C28H25ClN4O6S — CID 71022526

About amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate

amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate (PubChem CID 71022526) has the molecular formula C28H25ClN4O6S and a molecular weight of 581.05 g/mol. Its IUPAC name is amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
• PubChem CID: 71022526
• Molecular Formula: C28H25ClN4O6S
• Molecular Weight: 581.05 g/mol
• Exact Mass: 580.12
• IUPAC Name: amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
• SMILES: Cc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(=O)ON)c1)S(=O)(=O)c1ccc(Oc2ccccn2)cc1
• InChI: InChI=1S/C28H25ClN4O6S/c1-19-24(29)8-5-9-25(19)33(18-26(34)32-17-20-6-4-7-21(16-20)28(35)39-30)40(36,37)23-13-11-22(12-14-23)38-27-10-2-3-15-31-27/h2-16H,17-18,30H2,1H3,(H,32,34)
• InChIKey: CGUYEJZHFYRRID-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 140.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.05
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?

The IUPAC name of amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate (CID 71022526) is amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate.

What is the SMILES notation for amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?

The canonical SMILES for amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate is Cc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(=O)ON)c1)S(=O)(=O)c1ccc(Oc2ccccn2)cc1.

What is the InChIKey of amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?

The InChIKey is CGUYEJZHFYRRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O6S/c1-19-24(29)8-5-9-25(19)33(18-26(34)32-17-20-6-4-7-21(16-20)28(35)39-30)40(36,37)23-13-11-22(12-14-23)38-27-10-2-3-15-31-27/h2-16H,17-18,30H2,1H3,(H,32,34).

What are the key properties of amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?

amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate has a molecular weight of 581.05 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 71022526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).