[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone

C23H26N5O5S2+ — CID 2320040

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone (PubChem CID 2320040) has the molecular formula C23H26N5O5S2+ and a molecular weight of 516.63 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone
• PubChem CID: 2320040
• Molecular Formula: C23H26N5O5S2+
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.14
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone
• SMILES: O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C23H25N5O5S2/c29-23(27-11-9-26(10-12-27)14-16-6-7-19-20(13-16)33-15-32-19)18-4-2-8-28(18)35(30,31)21-5-1-3-17-22(21)25-34-24-17/h1,3,5-7,13,18H,2,4,8-12,14-15H2/p+1/t18-/m0/s1
• InChIKey: UDBQGWDPEAJOHN-SFHVURJKSA-O
• XLogP: 0.50
• TPSA: 106.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone (CID 2320040) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone?

The InChIKey is UDBQGWDPEAJOHN-SFHVURJKSA-O. The full InChI is InChI=1S/C23H25N5O5S2/c29-23(27-11-9-26(10-12-27)14-16-6-7-19-20(13-16)33-15-32-19)18-4-2-8-28(18)35(30,31)21-5-1-3-17-22(21)25-34-24-17/h1,3,5-7,13,18H,2,4,8-12,14-15H2/p+1/t18-/m0/s1.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone has a molecular weight of 516.63 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 2320040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).