N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C25H29N3O3S — CID 22139876

About N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 22139876) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
• PubChem CID: 22139876
• Molecular Formula: C25H29N3O3S
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.19
• IUPAC Name: N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
• SMILES: CCC1(c2cc(C#N)cc(NS(C)(=O)=O)c2)C2CN(CC3(O)Cc4ccccc4C3)CC21
• InChI: InChI=1S/C25H29N3O3S/c1-3-25(20-8-17(13-26)9-21(10-20)27-32(2,30)31)22-14-28(15-23(22)25)16-24(29)11-18-6-4-5-7-19(18)12-24/h4-10,22-23,27,29H,3,11-12,14-16H2,1-2H3
• InChIKey: GDLKDSWMQFEFBC-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 22139876) is N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCC1(c2cc(C#N)cc(NS(C)(=O)=O)c2)C2CN(CC3(O)Cc4ccccc4C3)CC21.

What is the InChIKey of N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The InChIKey is GDLKDSWMQFEFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-3-25(20-8-17(13-26)9-21(10-20)27-32(2,30)31)22-14-28(15-23(22)25)16-24(29)11-18-6-4-5-7-19(18)12-24/h4-10,22-23,27,29H,3,11-12,14-16H2,1-2H3.

What are the key properties of N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 451.59 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 22139876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).