(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H22N2O6S — CID 125076327

About (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125076327) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125076327
• Molecular Formula: C20H22N2O6S
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.12
• IUPAC Name: (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCS(=O)(=O)N1C[C@H](C(=O)NC[C@@H]2COc3ccccc3O2)Oc2ccccc21
• InChI: InChI=1S/C20H22N2O6S/c1-2-29(24,25)22-12-19(28-16-8-4-3-7-15(16)22)20(23)21-11-14-13-26-17-9-5-6-10-18(17)27-14/h3-10,14,19H,2,11-13H2,1H3,(H,21,23)/t14-,19-/m1/s1
• InChIKey: WGMLXNLBDLFQMZ-AUUYWEPGSA-N
• XLogP: 1.56
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125076327) is (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1C[C@H](C(=O)NC[C@@H]2COc3ccccc3O2)Oc2ccccc21.

What is the InChIKey of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is WGMLXNLBDLFQMZ-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-2-29(24,25)22-12-19(28-16-8-4-3-7-15(16)22)20(23)21-11-14-13-26-17-9-5-6-10-18(17)27-14/h3-10,14,19H,2,11-13H2,1H3,(H,21,23)/t14-,19-/m1/s1.

What are the key properties of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125076327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).