N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H20N2O6S3 — CID 43955894

About N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 43955894) has the molecular formula C21H20N2O6S3 and a molecular weight of 492.60 g/mol. Its IUPAC name is N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 43955894
• Molecular Formula: C21H20N2O6S3
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.05
• IUPAC Name: N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N2O6S3/c24-31(25,17-6-8-19-20(14-17)29-11-10-28-19)22-16-5-7-18-15(13-16)3-1-9-23(18)32(26,27)21-4-2-12-30-21/h2,4-8,12-14,22H,1,3,9-11H2
• InChIKey: WCLZHFRQBBGFOY-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 43955894) is N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is WCLZHFRQBBGFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S3/c24-31(25,17-6-8-19-20(14-17)29-11-10-28-19)22-16-5-7-18-15(13-16)3-1-9-23(18)32(26,27)21-4-2-12-30-21/h2,4-8,12-14,22H,1,3,9-11H2.

What are the key properties of N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 492.60 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 43955894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).