N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C24H30N2O2S — CID 57345568

About N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 57345568) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
• PubChem CID: 57345568
• Molecular Formula: C24H30N2O2S
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.20
• IUPAC Name: N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
• SMILES: CCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3Cc4ccccc4C3)C[C@@H]21
• InChI: InChI=1S/C24H30N2O2S/c1-3-24(20-9-6-10-21(13-20)25-29(2,27)28)22-15-26(16-23(22)24)14-17-11-18-7-4-5-8-19(18)12-17/h4-10,13,17,22-23,25H,3,11-12,14-16H2,1-2H3/t22-,23+,24?
• InChIKey: GDHQBJVFNKIBKI-VSGJHWFKSA-N
• XLogP: 3.68
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 57345568) is N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3Cc4ccccc4C3)C[C@@H]21.

What is the InChIKey of N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

The InChIKey is GDHQBJVFNKIBKI-VSGJHWFKSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-3-24(20-9-6-10-21(13-20)25-29(2,27)28)22-15-26(16-23(22)24)14-17-11-18-7-4-5-8-19(18)12-17/h4-10,13,17,22-23,25H,3,11-12,14-16H2,1-2H3/t22-,23+,24?.

What are the key properties of N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?

N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 410.58 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-ylmethyl)-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 57345568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).