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

C27H30ClN5O5S — CID 89127465

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

2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(hydroxymethyl)benzenesulfonamide (PubChem CID 89127465) has the molecular formula C27H30ClN5O5S and a molecular weight of 572.09 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-(hydroxymethyl)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-(hydroxymethyl)benzenesulfonamide
• PubChem CID: 89127465
• Molecular Formula: C27H30ClN5O5S
• Molecular Weight: 572.09 g/mol
• Exact Mass: 571.17
• 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-(hydroxymethyl)benzenesulfonamide
• SMILES: CCOCc1cc(CNc2ccnc(Cl)c2N)ccc1-c1ccccc1S(=O)(=O)N(CO)c1noc(C)c1C
• InChI: InChI=1S/C27H30ClN5O5S/c1-4-37-15-20-13-19(14-31-23-11-12-30-26(28)25(23)29)9-10-21(20)22-7-5-6-8-24(22)39(35,36)33(16-34)27-17(2)18(3)38-32-27/h5-13,34H,4,14-16,29H2,1-3H3,(H,30,31)
• InChIKey: WYNATZWWFLYODM-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 143.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.09
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
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-(hydroxymethyl)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-(hydroxymethyl)benzenesulfonamide (CID 89127465) is 2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)benzenesulfonamide is CCOCc1cc(CNc2ccnc(Cl)c2N)ccc1-c1ccccc1S(=O)(=O)N(CO)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-(hydroxymethyl)benzenesulfonamide?

The InChIKey is WYNATZWWFLYODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O5S/c1-4-37-15-20-13-19(14-31-23-11-12-30-26(28)25(23)29)9-10-21(20)22-7-5-6-8-24(22)39(35,36)33(16-34)27-17(2)18(3)38-32-27/h5-13,34H,4,14-16,29H2,1-3H3,(H,30,31).

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-(hydroxymethyl)benzenesulfonamide?

2-[4-[[(3-amino-2-chloro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(hydroxymethyl)benzenesulfonamide has a molecular weight of 572.09 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 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-(hydroxymethyl)benzenesulfonamide is sourced from PubChem (CID 89127465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).