5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide

C19H17NO6S3 — CID 6976202

About 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide

5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide (PubChem CID 6976202) has the molecular formula C19H17NO6S3 and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide
• PubChem CID: 6976202
• Molecular Formula: C19H17NO6S3
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.02
• IUPAC Name: 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide
• SMILES: O=S(=O)(NC[C@@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)c2ccccc2)s1
• InChI: InChI=1S/C19H17NO6S3/c21-28(22,15-6-2-1-3-7-15)18-10-11-19(27-18)29(23,24)20-12-14-13-25-16-8-4-5-9-17(16)26-14/h1-11,14,20H,12-13H2/t14-/m1/s1
• InChIKey: MNCPYBFYEUJYAC-CQSZACIVSA-N
• XLogP: 2.70
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide?

The IUPAC name of 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide (CID 6976202) is 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide?

The canonical SMILES for 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide is O=S(=O)(NC[C@@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)c2ccccc2)s1.

What is the InChIKey of 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide?

The InChIKey is MNCPYBFYEUJYAC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17NO6S3/c21-28(22,15-6-2-1-3-7-15)18-10-11-19(27-18)29(23,24)20-12-14-13-25-16-8-4-5-9-17(16)26-14/h1-11,14,20H,12-13H2/t14-/m1/s1.

What are the key properties of 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide?

5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 6976202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).