4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide

C22H23Cl2N5O6S2 — CID 86809401

About 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide

4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 86809401) has the molecular formula C22H23Cl2N5O6S2 and a molecular weight of 588.50 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide
• PubChem CID: 86809401
• Molecular Formula: C22H23Cl2N5O6S2
• Molecular Weight: 588.50 g/mol
• Exact Mass: 587.05
• IUPAC Name: 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide
• SMILES: COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)cc1
• InChI: InChI=1S/C22H23Cl2N5O6S2/c1-35-22-20(25-12-13-26-22)28-36(31,32)18-8-4-17(5-9-18)27-21(30)16-2-6-19(7-3-16)37(33,34)29(14-10-23)15-11-24/h2-9,12-13H,10-11,14-15H2,1H3,(H,25,28)(H,27,30)
• InChIKey: GKHZJQLRKJTTCJ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 147.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.50
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide?

The IUPAC name of 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide (CID 86809401) is 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide?

The canonical SMILES for 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide is COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)cc1.

What is the InChIKey of 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide?

The InChIKey is GKHZJQLRKJTTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O6S2/c1-35-22-20(25-12-13-26-22)28-36(31,32)18-8-4-17(5-9-18)27-21(30)16-2-6-19(7-3-16)37(33,34)29(14-10-23)15-11-24/h2-9,12-13H,10-11,14-15H2,1H3,(H,25,28)(H,27,30).

What are the key properties of 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide?

4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 588.50 g/mol, XLogP of 3.01, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-chloroethyl)sulfamoyl]-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 86809401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).