2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide

C21H26N2O6S — CID 30252600

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide (PubChem CID 30252600) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
• PubChem CID: 30252600
• Molecular Formula: C21H26N2O6S
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.15
• IUPAC Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
• SMILES: Cc1ccccc1OC[C@@H](C)NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C21H26N2O6S/c1-15-6-4-5-7-18(15)29-14-16(2)22-21(24)13-23(30(3,25)26)17-8-9-19-20(12-17)28-11-10-27-19/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,22,24)/t16-/m1/s1
• InChIKey: OMGCYQTTXSKJOB-MRXNPFEDSA-N
• XLogP: 2.12
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide?

The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide (CID 30252600) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide.

What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide?

The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide is Cc1ccccc1OC[C@@H](C)NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide?

The InChIKey is OMGCYQTTXSKJOB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-15-6-4-5-7-18(15)29-14-16(2)22-21(24)13-23(30(3,25)26)17-8-9-19-20(12-17)28-11-10-27-19/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,22,24)/t16-/m1/s1.

What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide?

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide has a molecular weight of 434.51 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide is sourced from PubChem (CID 30252600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).