N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide

C32H44N3O4S+ — CID 59998731

About N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide

N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide (PubChem CID 59998731) has the molecular formula C32H44N3O4S+ and a molecular weight of 566.79 g/mol. Its IUPAC name is N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
• PubChem CID: 59998731
• Molecular Formula: C32H44N3O4S+
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.30
• IUPAC Name: N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
• SMILES: CS(=O)(=O)c1ccc(CN2CCC3(CC[NH+](CC[C@H](NC(=O)C4CCCCC4)c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C32H43N3O4S/c1-40(38,39)28-14-12-25(13-15-28)24-35-23-19-32(31(35)37)17-21-34(22-18-32)20-16-29(26-8-4-2-5-9-26)33-30(36)27-10-6-3-7-11-27/h2,4-5,8-9,12-15,27,29H,3,6-7,10-11,16-24H2,1H3,(H,33,36)/p+1/t29-/m0/s1
• InChIKey: ZSVZSYVOQAXCBS-LJAQVGFWSA-O
• XLogP: 3.32
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide?

The IUPAC name of N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide (CID 59998731) is N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide?

The canonical SMILES for N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide is CS(=O)(=O)c1ccc(CN2CCC3(CC[NH+](CC[C@H](NC(=O)C4CCCCC4)c4ccccc4)CC3)C2=O)cc1.

What is the InChIKey of N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide?

The InChIKey is ZSVZSYVOQAXCBS-LJAQVGFWSA-O. The full InChI is InChI=1S/C32H43N3O4S/c1-40(38,39)28-14-12-25(13-15-28)24-35-23-19-32(31(35)37)17-21-34(22-18-32)20-16-29(26-8-4-2-5-9-26)33-30(36)27-10-6-3-7-11-27/h2,4-5,8-9,12-15,27,29H,3,6-7,10-11,16-24H2,1H3,(H,33,36)/p+1/t29-/m0/s1.

What are the key properties of N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide?

N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide has a molecular weight of 566.79 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide is sourced from PubChem (CID 59998731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).