4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide

C20H22N4O6S3 — CID 43937113

About 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide

4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43937113) has the molecular formula C20H22N4O6S3 and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43937113
• Molecular Formula: C20H22N4O6S3
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.07
• IUPAC Name: 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1
• InChI: InChI=1S/C20H22N4O6S3/c1-24(12-14-3-2-10-30-14)33(28,29)15-6-4-13(5-7-15)19(25)23-20-22-17-9-8-16(32(21,26)27)11-18(17)31-20/h4-9,11,14H,2-3,10,12H2,1H3,(H2,21,26,27)(H,22,23,25)
• InChIKey: QVJAHHGNUGFITQ-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 148.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide (CID 43937113) is 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide is CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1.

What is the InChIKey of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is QVJAHHGNUGFITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S3/c1-24(12-14-3-2-10-30-14)33(28,29)15-6-4-13(5-7-15)19(25)23-20-22-17-9-8-16(32(21,26)27)11-18(17)31-20/h4-9,11,14H,2-3,10,12H2,1H3,(H2,21,26,27)(H,22,23,25).

What are the key properties of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?

4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 510.62 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43937113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).