N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide

C20H21ClN2O6S — CID 55340947

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 55340947) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide
• PubChem CID: 55340947
• Molecular Formula: C20H21ClN2O6S
• Molecular Weight: 452.92 g/mol
• Exact Mass: 452.08
• IUPAC Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide
• SMILES: CC(=O)c1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)C(C)C)ccc1Cl)OCO2
• InChI: InChI=1S/C20H21ClN2O6S/c1-11(2)23(4)30(26,27)13-5-6-16(21)15(7-13)20(25)22-17-9-19-18(28-10-29-19)8-14(17)12(3)24/h5-9,11H,10H2,1-4H3,(H,22,25)
• InChIKey: SSPNUOZSTZBEKG-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.92
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide?

The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 55340947) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide.

What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide?

The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide is CC(=O)c1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)C(C)C)ccc1Cl)OCO2.

What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide?

The InChIKey is SSPNUOZSTZBEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c1-11(2)23(4)30(26,27)13-5-6-16(21)15(7-13)20(25)22-17-9-19-18(28-10-29-19)8-14(17)12(3)24/h5-9,11H,10H2,1-4H3,(H,22,25).

What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide?

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 452.92 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 55340947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).