N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C29H37N3O5S — CID 89236862

About N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89236862) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
• PubChem CID: 89236862
• Molecular Formula: C29H37N3O5S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
• SMILES: C=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc4c3OCC4)cc2)CC1(C)C
• InChI: InChI=1S/C29H37N3O5S/c1-6-24(33)31-27-28(2,3)18-32(19-29(27,4)5)38(35,36)23-12-10-22(11-13-23)26(34)30-16-14-20-8-7-9-21-15-17-37-25(20)21/h6-13,27H,1,14-19H2,2-5H3,(H,30,34)(H,31,33)
• InChIKey: STDHSCKBQOAQBE-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?

The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89236862) is N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?

The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc4c3OCC4)cc2)CC1(C)C.

What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?

The InChIKey is STDHSCKBQOAQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-6-24(33)31-27-28(2,3)18-32(19-29(27,4)5)38(35,36)23-12-10-22(11-13-23)26(34)30-16-14-20-8-7-9-21-15-17-37-25(20)21/h6-13,27H,1,14-19H2,2-5H3,(H,30,34)(H,31,33).

What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?

N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 539.70 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89236862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).