[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C22H23ClN2O7S — CID 41093876

About [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 41093876) has the molecular formula C22H23ClN2O7S and a molecular weight of 494.95 g/mol. Its IUPAC name is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 41093876
• Molecular Formula: C22H23ClN2O7S
• Molecular Weight: 494.95 g/mol
• Exact Mass: 494.09
• IUPAC Name: [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
• InChI: InChI=1S/C22H23ClN2O7S/c23-16-9-8-15(33(28,29)25-10-4-1-5-11-25)12-17(16)24-21(26)14-31-22(27)20-13-30-18-6-2-3-7-19(18)32-20/h2-3,6-9,12,20H,1,4-5,10-11,13-14H2,(H,24,26)/t20-/m1/s1
• InChIKey: XOCARHIWAVPBDN-HXUWFJFHSA-N
• XLogP: 2.84
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.95
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 41093876) is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.

What is the InChIKey of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is XOCARHIWAVPBDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23ClN2O7S/c23-16-9-8-15(33(28,29)25-10-4-1-5-11-25)12-17(16)24-21(26)14-31-22(27)20-13-30-18-6-2-3-7-19(18)32-20/h2-3,6-9,12,20H,1,4-5,10-11,13-14H2,(H,24,26)/t20-/m1/s1.

What are the key properties of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 494.95 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 41093876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).