N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H22N2O8S — CID 20944993

About N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 20944993) has the molecular formula C21H22N2O8S and a molecular weight of 462.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 20944993
• Molecular Formula: C21H22N2O8S
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.11
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: O=C(C1COc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)ccc2O1)N1CCOCC1
• InChI: InChI=1S/C21H22N2O8S/c24-21(23-5-7-27-8-6-23)20-12-28-19-10-15(2-4-17(19)31-20)32(25,26)22-11-14-1-3-16-18(9-14)30-13-29-16/h1-4,9-10,20,22H,5-8,11-13H2
• InChIKey: FTZQBBAABXJUJE-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 20944993) is N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C(C1COc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)ccc2O1)N1CCOCC1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is FTZQBBAABXJUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8S/c24-21(23-5-7-27-8-6-23)20-12-28-19-10-15(2-4-17(19)31-20)32(25,26)22-11-14-1-3-16-18(9-14)30-13-29-16/h1-4,9-10,20,22H,5-8,11-13H2.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 462.48 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 20944993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).