(2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C23H28N2O5S — CID 92693176

About (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

(2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 92693176) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 92693176
• Molecular Formula: C23H28N2O5S
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.17
• IUPAC Name: (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCCCCC2)O3)c1
• InChI: InChI=1S/C23H28N2O5S/c1-16-7-8-17(2)19(13-16)24-31(27,28)18-9-10-20-21(14-18)29-15-22(30-20)23(26)25-11-5-3-4-6-12-25/h7-10,13-14,22,24H,3-6,11-12,15H2,1-2H3/t22-/m0/s1
• InChIKey: HCKBJPACJMNRMA-QFIPXVFZSA-N
• XLogP: 3.65
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 92693176) is (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCCCCC2)O3)c1.

What is the InChIKey of (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is HCKBJPACJMNRMA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-16-7-8-17(2)19(13-16)24-31(27,28)18-9-10-20-21(14-18)29-15-22(30-20)23(26)25-11-5-3-4-6-12-25/h7-10,13-14,22,24H,3-6,11-12,15H2,1-2H3/t22-/m0/s1.

What are the key properties of (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

(2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 444.55 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 92693176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).