3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide

C20H23NO5S — CID 97227769

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 97227769) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide
• PubChem CID: 97227769
• Molecular Formula: C20H23NO5S
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.13
• IUPAC Name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide
• SMILES: COc1ccc([C@H](O)CNC(=O)CCSc2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C20H23NO5S/c1-24-15-4-2-14(3-5-15)17(22)13-21-20(23)8-11-27-16-6-7-18-19(12-16)26-10-9-25-18/h2-7,12,17,22H,8-11,13H2,1H3,(H,21,23)/t17-/m1/s1
• InChIKey: ZJSFJWLKHPNIFF-QGZVFWFLSA-N
• XLogP: 2.80
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide?

The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide (CID 97227769) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide.

What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide?

The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc([C@H](O)CNC(=O)CCSc2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide?

The InChIKey is ZJSFJWLKHPNIFF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-24-15-4-2-14(3-5-15)17(22)13-21-20(23)8-11-27-16-6-7-18-19(12-16)26-10-9-25-18/h2-7,12,17,22H,8-11,13H2,1H3,(H,21,23)/t17-/m1/s1.

What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide?

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 389.47 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 97227769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).