N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

C19H17Cl3N4O5S — CID 87811784

About N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (PubChem CID 87811784) has the molecular formula C19H17Cl3N4O5S and a molecular weight of 519.79 g/mol. Its IUPAC name is N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
• PubChem CID: 87811784
• Molecular Formula: C19H17Cl3N4O5S
• Molecular Weight: 519.79 g/mol
• Exact Mass: 518.00
• IUPAC Name: N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
• SMILES: COc1nc(Oc2ccc(CC(N)O)cc2)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C19H17Cl3N4O5S/c1-30-19-17(26-32(28,29)13-4-2-3-12(20)15(13)21)24-16(22)18(25-19)31-11-7-5-10(6-8-11)9-14(23)27/h2-8,14,27H,9,23H2,1H3,(H,24,26)
• InChIKey: KMTPRCVGOLPYES-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 136.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.79
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?

The IUPAC name of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (CID 87811784) is N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.

What is the SMILES notation for N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?

The canonical SMILES for N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is COc1nc(Oc2ccc(CC(N)O)cc2)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl.

What is the InChIKey of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?

The InChIKey is KMTPRCVGOLPYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O5S/c1-30-19-17(26-32(28,29)13-4-2-3-12(20)15(13)21)24-16(22)18(25-19)31-11-7-5-10(6-8-11)9-14(23)27/h2-8,14,27H,9,23H2,1H3,(H,24,26).

What are the key properties of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?

N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 519.79 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 87811784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).