2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

C28H32ClN5O5S — CID 89127461

About 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (PubChem CID 89127461) has the molecular formula C28H32ClN5O5S and a molecular weight of 586.11 g/mol. Its IUPAC name is 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
• PubChem CID: 89127461
• Molecular Formula: C28H32ClN5O5S
• Molecular Weight: 586.11 g/mol
• Exact Mass: 585.18
• IUPAC Name: 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
• SMILES: CCOCc1cc(CNc2ccnc(Cl)c2N)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
• InChI: InChI=1S/C28H32ClN5O5S/c1-5-38-16-21-14-20(15-32-24-12-13-31-27(29)26(24)30)10-11-22(21)23-8-6-7-9-25(23)40(35,36)34(17-37-4)28-18(2)19(3)39-33-28/h6-14H,5,15-17,30H2,1-4H3,(H,31,32)
• InChIKey: SPRNTBMUJSOGHV-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 132.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.11
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The IUPAC name of 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (CID 89127461) is 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The canonical SMILES for 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is CCOCc1cc(CNc2ccnc(Cl)c2N)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C.

What is the InChIKey of 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The InChIKey is SPRNTBMUJSOGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O5S/c1-5-38-16-21-14-20(15-32-24-12-13-31-27(29)26(24)30)10-11-22(21)23-8-6-7-9-25(23)40(35,36)34(17-37-4)28-18(2)19(3)39-33-28/h6-14H,5,15-17,30H2,1-4H3,(H,31,32).

What are the key properties of 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 586.11 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 89127461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).