1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide

C25H33N3O5S — CID 52909184

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 52909184) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
• PubChem CID: 52909184
• Molecular Formula: C25H33N3O5S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.21
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
• SMILES: Cc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)N(C)C)cc1
• InChI: InChI=1S/C25H33N3O5S/c1-18-4-6-19(7-5-18)22(27(2)3)17-26-25(29)20-10-12-28(13-11-20)34(30,31)21-8-9-23-24(16-21)33-15-14-32-23/h4-9,16,20,22H,10-15,17H2,1-3H3,(H,26,29)/t22-/m1/s1
• InChIKey: LKAAPSNHUSPIBO-JOCHJYFZSA-N
• XLogP: 2.59
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide (CID 52909184) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide is Cc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)N(C)C)cc1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?

The InChIKey is LKAAPSNHUSPIBO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-18-4-6-19(7-5-18)22(27(2)3)17-26-25(29)20-10-12-28(13-11-20)34(30,31)21-8-9-23-24(16-21)33-15-14-32-23/h4-9,16,20,22H,10-15,17H2,1-3H3,(H,26,29)/t22-/m1/s1.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 52909184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).