lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride

C44H48AlLiN4O8S2 — CID 158653504

About lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride

lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride (PubChem CID 158653504) has the molecular formula C44H48AlLiN4O8S2 and a molecular weight of 858.95 g/mol. Its IUPAC name is lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride.

Molecular Properties

• Compound Name: lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride
• PubChem CID: 158653504
• Molecular Formula: C44H48AlLiN4O8S2
• Molecular Weight: 858.95 g/mol
• Exact Mass: 858.29
• IUPAC Name: lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride
• SMILES: CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)c3cc4ccccc4o3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)c3cc4ccccc4o3)CC21.[AlH3].[H-].[Li+]
• InChI: InChI=1S/2C22H22N2O4S.Al.Li.4H/c2*1-22(15-7-5-8-16(11-15)23-29(2,26)27)17-12-24(13-18(17)22)21(25)20-10-14-6-3-4-9-19(14)28-20;;;;;;/h2*3-11,17-18,23H,12-13H2,1-2H3;;;;;;/q;;;+1;;;;-1
• InChIKey: SBYHZSSYAUQCBM-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 159.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	858.95
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride?

The IUPAC name of lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride (CID 158653504) is lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride.

What is the SMILES notation for lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride?

The canonical SMILES for lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride is CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)c3cc4ccccc4o3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)c3cc4ccccc4o3)CC21.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride?

The InChIKey is SBYHZSSYAUQCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22N2O4S.Al.Li.4H/c2*1-22(15-7-5-8-16(11-15)23-29(2,26)27)17-12-24(13-18(17)22)21(25)20-10-14-6-3-4-9-19(14)28-20;;;;;;/h2*3-11,17-18,23H,12-13H2,1-2H3;;;;;;/q;;;+1;;;;-1.

What are the key properties of lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride?

lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride has a molecular weight of 858.95 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;bis(N-[3-[3-(1-benzofuran-2-carbonyl)-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide);hydride is sourced from PubChem (CID 158653504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).