N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide

C22H32BN3O7S — CID 90333577

About N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide

N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide (PubChem CID 90333577) has the molecular formula C22H32BN3O7S and a molecular weight of 493.39 g/mol. Its IUPAC name is N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
• PubChem CID: 90333577
• Molecular Formula: C22H32BN3O7S
• Molecular Weight: 493.39 g/mol
• Exact Mass: 493.21
• IUPAC Name: N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(N2CCOCC2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12
• InChI: InChI=1S/C22H32BN3O7S/c1-21(2)22(3,4)33-23(32-21)15-12-14-17(13-16(15)25(6)34(7,28)29)31-20(18(14)19(27)24-5)26-8-10-30-11-9-26/h12-13H,8-11H2,1-7H3,(H,24,27)
• InChIKey: FBZNPENEMVNMIE-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 110.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.39
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide (CID 90333577) is N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The canonical SMILES for N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(N2CCOCC2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.

What is the InChIKey of N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The InChIKey is FBZNPENEMVNMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BN3O7S/c1-21(2)22(3,4)33-23(32-21)15-12-14-17(13-16(15)25(6)34(7,28)29)31-20(18(14)19(27)24-5)26-8-10-30-11-9-26/h12-13H,8-11H2,1-7H3,(H,24,27).

What are the key properties of N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide has a molecular weight of 493.39 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-6-[methyl(methylsulfonyl)amino]-2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90333577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).