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

C22H26N3O7S+ — CID 2107445

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 2107445) has the molecular formula C22H26N3O7S+ and a molecular weight of 476.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
• PubChem CID: 2107445
• Molecular Formula: C22H26N3O7S+
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.15
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-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)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O7S/c26-22(23-13-16-1-3-19-20(11-16)32-15-31-19)14-24-5-7-25(8-6-24)33(27,28)17-2-4-18-21(12-17)30-10-9-29-18/h1-4,11-12H,5-10,13-15H2,(H,23,26)/p+1
• InChIKey: BIHBAWLGUCNVHV-UHFFFAOYSA-O
• XLogP: -0.61
• TPSA: 107.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide (CID 2107445) is N-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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-ylmethyl)-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)NCc1ccc2c(c1)OCO2.

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

The InChIKey is BIHBAWLGUCNVHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O7S/c26-22(23-13-16-1-3-19-20(11-16)32-15-31-19)14-24-5-7-25(8-6-24)33(27,28)17-2-4-18-21(12-17)30-10-9-29-18/h1-4,11-12H,5-10,13-15H2,(H,23,26)/p+1.

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 476.53 g/mol, XLogP of -0.61, 6 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-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2107445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).