N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide

C18H25N3O4S2+2 — CID 7285998

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide (PubChem CID 7285998) has the molecular formula C18H25N3O4S2+2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide
• PubChem CID: 7285998
• Molecular Formula: C18H25N3O4S2+2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.13
• IUPAC Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide
• SMILES: C[NH+]1CC[NH+]([C@@H](CNS(=O)(=O)c2cccs2)c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C18H23N3O4S2/c1-20-6-8-21(9-7-20)15(12-19-27(22,23)18-3-2-10-26-18)14-4-5-16-17(11-14)25-13-24-16/h2-5,10-11,15,19H,6-9,12-13H2,1H3/p+2/t15-/m0/s1
• InChIKey: RIPWYVYKDVMLGZ-HNNXBMFYSA-P
• XLogP: -1.09
• TPSA: 73.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide?

The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide (CID 7285998) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide is C[NH+]1CC[NH+]([C@@H](CNS(=O)(=O)c2cccs2)c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide?

The InChIKey is RIPWYVYKDVMLGZ-HNNXBMFYSA-P. The full InChI is InChI=1S/C18H23N3O4S2/c1-20-6-8-21(9-7-20)15(12-19-27(22,23)18-3-2-10-26-18)14-4-5-16-17(11-14)25-13-24-16/h2-5,10-11,15,19H,6-9,12-13H2,1H3/p+2/t15-/m0/s1.

What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide?

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide has a molecular weight of 411.55 g/mol, XLogP of -1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 7285998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).