N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C23H22N2O5S2 — CID 41080426

About N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 41080426) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 41080426
• Molecular Formula: C23H22N2O5S2
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.10
• IUPAC Name: N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCC[C@@H]1c1cccs1
• InChI: InChI=1S/C23H22N2O5S2/c26-23(25-11-1-3-19(25)22-4-2-14-31-22)16-5-7-17(8-6-16)24-32(27,28)18-9-10-20-21(15-18)30-13-12-29-20/h2,4-10,14-15,19,24H,1,3,11-13H2/t19-/m1/s1
• InChIKey: JGQYZSHRMMGPGO-LJQANCHMSA-N
• XLogP: 4.30
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 41080426) is N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCC[C@@H]1c1cccs1.

What is the InChIKey of N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is JGQYZSHRMMGPGO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c26-23(25-11-1-3-19(25)22-4-2-14-31-22)16-5-7-17(8-6-16)24-32(27,28)18-9-10-20-21(15-18)30-13-12-29-20/h2,4-10,14-15,19,24H,1,3,11-13H2/t19-/m1/s1.

What are the key properties of N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 470.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 41080426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).