N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide

C21H24N3O7S+ — CID 2126105

About N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 2126105) has the molecular formula C21H24N3O7S+ and a molecular weight of 462.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
• PubChem CID: 2126105
• Molecular Formula: C21H24N3O7S+
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.13
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
• SMILES: O=C(C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O7S/c25-21(22-15-1-3-18-19(11-15)31-14-30-18)13-23-5-7-24(8-6-23)32(26,27)16-2-4-17-20(12-16)29-10-9-28-17/h1-4,11-12H,5-10,13-14H2,(H,22,25)/p+1
• InChIKey: VJAMQYJDFZAXMX-UHFFFAOYSA-O
• XLogP: -0.29
• TPSA: 107.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide (CID 2126105) is N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?

The InChIKey is VJAMQYJDFZAXMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O7S/c25-21(22-15-1-3-18-19(11-15)31-14-30-18)13-23-5-7-24(8-6-23)32(26,27)16-2-4-17-20(12-16)29-10-9-28-17/h1-4,11-12H,5-10,13-14H2,(H,22,25)/p+1.

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 462.50 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2126105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).