N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

C28H24ClN3O6S2 — CID 43882981

About N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (PubChem CID 43882981) has the molecular formula C28H24ClN3O6S2 and a molecular weight of 598.10 g/mol. Its IUPAC name is N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
• PubChem CID: 43882981
• Molecular Formula: C28H24ClN3O6S2
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.08
• IUPAC Name: N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
• SMILES: COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1
• InChI: InChI=1S/C28H24ClN3O6S2/c1-18-7-13-25-23(15-18)22-5-3-4-6-27(22)40(36,37)32(25)17-28(33)30-20-9-11-21(12-10-20)39(34,35)31-24-16-19(29)8-14-26(24)38-2/h3-16,31H,17H2,1-2H3,(H,30,33)
• InChIKey: GXQXGEUSGFAGOH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?

The IUPAC name of N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (CID 43882981) is N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.

What is the SMILES notation for N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?

The canonical SMILES for N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1.

What is the InChIKey of N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?

The InChIKey is GXQXGEUSGFAGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O6S2/c1-18-7-13-25-23(15-18)22-5-3-4-6-27(22)40(36,37)32(25)17-28(33)30-20-9-11-21(12-10-20)39(34,35)31-24-16-19(29)8-14-26(24)38-2/h3-16,31H,17H2,1-2H3,(H,30,33).

What are the key properties of N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?

N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide has a molecular weight of 598.10 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is sourced from PubChem (CID 43882981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).