N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C25H32N2O3S — CID 22139888

About N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 22139888) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
• PubChem CID: 22139888
• Molecular Formula: C25H32N2O3S
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.21
• IUPAC Name: N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
• SMILES: CCCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CC3(O)Cc4ccccc4C3)CC21
• InChI: InChI=1S/C25H32N2O3S/c1-3-11-25(20-9-6-10-21(12-20)26-31(2,29)30)22-15-27(16-23(22)25)17-24(28)13-18-7-4-5-8-19(18)14-24/h4-10,12,22-23,26,28H,3,11,13-17H2,1-2H3
• InChIKey: VQMYKMMXLHOFQT-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 22139888) is N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CC3(O)Cc4ccccc4C3)CC21.

What is the InChIKey of N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The InChIKey is VQMYKMMXLHOFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-3-11-25(20-9-6-10-21(12-20)26-31(2,29)30)22-15-27(16-23(22)25)17-24(28)13-18-7-4-5-8-19(18)14-24/h4-10,12,22-23,26,28H,3,11,13-17H2,1-2H3.

What are the key properties of N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 440.61 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 22139888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).