2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid

C23H33N3O6S2 — CID 10229395

About 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid

2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid (PubChem CID 10229395) has the molecular formula C23H33N3O6S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid
• PubChem CID: 10229395
• Molecular Formula: C23H33N3O6S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.18
• IUPAC Name: 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid
• SMILES: CN(C(=O)Cc1ccccc1NS(C)(=O)=O)[C@@H](CN1CCCC1)c1ccccc1.CS(=O)(=O)O
• InChI: InChI=1S/C22H29N3O3S.CH4O3S/c1-24(21(17-25-14-8-9-15-25)18-10-4-3-5-11-18)22(26)16-19-12-6-7-13-20(19)23-29(2,27)28;1-5(2,3)4/h3-7,10-13,21,23H,8-9,14-17H2,1-2H3;1H3,(H,2,3,4)/t21-;/m0./s1
• InChIKey: JQFIYAFWOOPJEJ-BOXHHOBZSA-N
• XLogP: 2.40
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid?

The IUPAC name of 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid (CID 10229395) is 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid.

What is the SMILES notation for 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid?

The canonical SMILES for 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid is CN(C(=O)Cc1ccccc1NS(C)(=O)=O)[C@@H](CN1CCCC1)c1ccccc1.CS(=O)(=O)O.

What is the InChIKey of 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid?

The InChIKey is JQFIYAFWOOPJEJ-BOXHHOBZSA-N. The full InChI is InChI=1S/C22H29N3O3S.CH4O3S/c1-24(21(17-25-14-8-9-15-25)18-10-4-3-5-11-18)22(26)16-19-12-6-7-13-20(19)23-29(2,27)28;1-5(2,3)4/h3-7,10-13,21,23H,8-9,14-17H2,1-2H3;1H3,(H,2,3,4)/t21-;/m0./s1.

What are the key properties of 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid?

2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid has a molecular weight of 511.67 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(methanesulfonamido)phenyl]-N-methyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;methanesulfonic acid is sourced from PubChem (CID 10229395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).