N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

C23H23N3O6S2 — CID 16833591

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (PubChem CID 16833591) has the molecular formula C23H23N3O6S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• PubChem CID: 16833591
• Molecular Formula: C23H23N3O6S2
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.10
• IUPAC Name: N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• SMILES: CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1
• InChI: InChI=1S/C23H23N3O6S2/c1-26(12-17-3-2-10-30-17)34(28,29)18-7-4-15(5-8-18)22(27)25-23-24-19(13-33-23)16-6-9-20-21(11-16)32-14-31-20/h4-9,11,13,17H,2-3,10,12,14H2,1H3,(H,24,25,27)
• InChIKey: YVUMVDZAYNAPBS-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (CID 16833591) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1.

What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

The InChIKey is YVUMVDZAYNAPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S2/c1-26(12-17-3-2-10-30-17)34(28,29)18-7-4-15(5-8-18)22(27)25-23-24-19(13-33-23)16-6-9-20-21(11-16)32-14-31-20/h4-9,11,13,17H,2-3,10,12,14H2,1H3,(H,24,25,27).

What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide has a molecular weight of 501.59 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is sourced from PubChem (CID 16833591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).