2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide

C23H33N4O5S2+ — CID 59918964

About 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide

2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide (PubChem CID 59918964) has the molecular formula C23H33N4O5S2+ and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide
• PubChem CID: 59918964
• Molecular Formula: C23H33N4O5S2+
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.19
• IUPAC Name: 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide
• SMILES: CN(C(=O)Cc1ccccc1NS(C)(=O)=O)[C@H](C[NH+]1CCCC1)c1cccc(NS(C)(=O)=O)c1
• InChI: InChI=1S/C23H32N4O5S2/c1-26(23(28)16-18-9-4-5-12-21(18)25-34(3,31)32)22(17-27-13-6-7-14-27)19-10-8-11-20(15-19)24-33(2,29)30/h4-5,8-12,15,22,24-25H,6-7,13-14,16-17H2,1-3H3/p+1/t22-/m1/s1
• InChIKey: XZBBBBAJTBDBOU-JOCHJYFZSA-O
• XLogP: 0.85
• TPSA: 117.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide?

The IUPAC name of 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide (CID 59918964) is 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide.

What is the SMILES notation for 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide?

The canonical SMILES for 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide is CN(C(=O)Cc1ccccc1NS(C)(=O)=O)[C@H](C[NH+]1CCCC1)c1cccc(NS(C)(=O)=O)c1.

What is the InChIKey of 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide?

The InChIKey is XZBBBBAJTBDBOU-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H32N4O5S2/c1-26(23(28)16-18-9-4-5-12-21(18)25-34(3,31)32)22(17-27-13-6-7-14-27)19-10-8-11-20(15-19)24-33(2,29)30/h4-5,8-12,15,22,24-25H,6-7,13-14,16-17H2,1-3H3/p+1/t22-/m1/s1.

What are the key properties of 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide?

2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide has a molecular weight of 509.67 g/mol, XLogP of 0.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(methanesulfonamido)phenyl]-N-[(1S)-1-[3-(methanesulfonamido)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 59918964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).