N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide

C20H27NO5S — CID 98684027

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide (PubChem CID 98684027) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
• PubChem CID: 98684027
• Molecular Formula: C20H27NO5S
• Molecular Weight: 393.51 g/mol
• Exact Mass: 393.16
• IUPAC Name: N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
• SMILES: C[C@H](NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2)[C@H]1C[C@H]2CC[C@H]1C2
• InChI: InChI=1S/C20H27NO5S/c1-13(17-11-14-2-3-15(17)10-14)21-20(22)6-9-27(23,24)16-4-5-18-19(12-16)26-8-7-25-18/h4-5,12-15,17H,2-3,6-11H2,1H3,(H,21,22)/t13-,14-,15-,17+/m0/s1
• InChIKey: ZPBMEZXJPKFSKL-QBYUYEEZSA-N
• XLogP: 2.56
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.51
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?

The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide (CID 98684027) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide.

What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?

The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide is C[C@H](NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2)[C@H]1C[C@H]2CC[C@H]1C2.

What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?

The InChIKey is ZPBMEZXJPKFSKL-QBYUYEEZSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-13(17-11-14-2-3-15(17)10-14)21-20(22)6-9-27(23,24)16-4-5-18-19(12-16)26-8-7-25-18/h4-5,12-15,17H,2-3,6-11H2,1H3,(H,21,22)/t13-,14-,15-,17+/m0/s1.

What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide has a molecular weight of 393.51 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide is sourced from PubChem (CID 98684027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).