methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate

C24H27N3O6S — CID 163226657

About methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate

methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 163226657) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 163226657
• Molecular Formula: C24H27N3O6S
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.16
• IUPAC Name: methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: [H]N=S(C)(=O)c1ccc(Oc2ccc(C(=O)NCC(=O)N3[C@H]4C[C@@]4(C)C[C@H]3C(=O)OC)cc2)cc1
• InChI: InChI=1S/C24H27N3O6S/c1-24-12-19(23(30)32-2)27(20(24)13-24)21(28)14-26-22(29)15-4-6-16(7-5-15)33-17-8-10-18(11-9-17)34(3,25)31/h4-11,19-20,25H,12-14H2,1-3H3,(H,26,29)/t19-,20-,24+,34?/m0/s1
• InChIKey: KKIQHVGEWOOSJL-KIYRPRNSSA-N
• XLogP: 2.80
• TPSA: 125.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate (CID 163226657) is methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate is [H]N=S(C)(=O)c1ccc(Oc2ccc(C(=O)NCC(=O)N3[C@H]4C[C@@]4(C)C[C@H]3C(=O)OC)cc2)cc1.

What is the InChIKey of methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is KKIQHVGEWOOSJL-KIYRPRNSSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-24-12-19(23(30)32-2)27(20(24)13-24)21(28)14-26-22(29)15-4-6-16(7-5-15)33-17-8-10-18(11-9-17)34(3,25)31/h4-11,19-20,25H,12-14H2,1-3H3,(H,26,29)/t19-,20-,24+,34?/m0/s1.

What are the key properties of methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?

methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 163226657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).