N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

C22H22N2O7S2 — CID 50789890

About N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 50789890) has the molecular formula C22H22N2O7S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
• PubChem CID: 50789890
• Molecular Formula: C22H22N2O7S2
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.09
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
• SMILES: CC1=C(C(=O)NCc2ccc3c(c2)OCO3)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O
• InChI: InChI=1S/C22H22N2O7S2/c1-14-19(20(25)23-12-15-4-5-16-17(11-15)30-13-29-16)22(31-21(14)26)6-8-24(9-7-22)33(27,28)18-3-2-10-32-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,25)
• InChIKey: TZKQNEBEILJLJL-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	2.19
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)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (CID 50789890) is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is CC1=C(C(=O)NCc2ccc3c(c2)OCO3)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?

The InChIKey is TZKQNEBEILJLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S2/c1-14-19(20(25)23-12-15-4-5-16-17(11-15)30-13-29-16)22(31-21(14)26)6-8-24(9-7-22)33(27,28)18-3-2-10-32-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,25).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 2.19, 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)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 50789890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).