2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

C23H26N2O5S — CID 23229792

About 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 23229792) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
• PubChem CID: 23229792
• Molecular Formula: C23H26N2O5S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.16
• IUPAC Name: 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
• SMILES: O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2
• InChI: InChI=1S/C23H26N2O5S/c26-23(24-20-13-16-6-7-17(20)12-16)15-25(31(27,28)19-4-2-1-3-5-19)18-8-9-21-22(14-18)30-11-10-29-21/h1-5,8-9,14,16-17,20H,6-7,10-13,15H2,(H,24,26)/t16-,17-,20-/m0/s1
• InChIKey: VXSJVZPJFPQGTN-ZWOKBUDYSA-N
• XLogP: 2.96
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?

The IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 23229792) is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.

What is the SMILES notation for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?

The canonical SMILES for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2.

What is the InChIKey of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?

The InChIKey is VXSJVZPJFPQGTN-ZWOKBUDYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c26-23(24-20-13-16-6-7-17(20)12-16)15-25(31(27,28)19-4-2-1-3-5-19)18-8-9-21-22(14-18)30-11-10-29-21/h1-5,8-9,14,16-17,20H,6-7,10-13,15H2,(H,24,26)/t16-,17-,20-/m0/s1.

What are the key properties of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 442.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 23229792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).