N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide

C27H25N3O5S2 — CID 16833742

About N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide

N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 16833742) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide
• PubChem CID: 16833742
• Molecular Formula: C27H25N3O5S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.12
• IUPAC Name: N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide
• SMILES: CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccc4c3OCO4)cs2)cc1
• InChI: InChI=1S/C27H25N3O5S2/c1-18(2)30(15-19-7-4-3-5-8-19)37(32,33)21-13-11-20(12-14-21)26(31)29-27-28-23(16-36-27)22-9-6-10-24-25(22)35-17-34-24/h3-14,16,18H,15,17H2,1-2H3,(H,28,29,31)
• InChIKey: UQSIHZBQONSQHY-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide?

The IUPAC name of N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide (CID 16833742) is N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide.

What is the SMILES notation for N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide?

The canonical SMILES for N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide is CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccc4c3OCO4)cs2)cc1.

What is the InChIKey of N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide?

The InChIKey is UQSIHZBQONSQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-18(2)30(15-19-7-4-3-5-8-19)37(32,33)21-13-11-20(12-14-21)26(31)29-27-28-23(16-36-27)22-9-6-10-24-25(22)35-17-34-24/h3-14,16,18H,15,17H2,1-2H3,(H,28,29,31).

What are the key properties of N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide?

N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 16833742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).