2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine

C20H31N5O6S3 — CID 10578212

About 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine

2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine (PubChem CID 10578212) has the molecular formula C20H31N5O6S3 and a molecular weight of 533.70 g/mol. Its IUPAC name is 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine.

Molecular Properties

• Compound Name: 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
• PubChem CID: 10578212
• Molecular Formula: C20H31N5O6S3
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
• SMILES: CNCc1ccc(CSCCN/C(=N\CC(O)c2cccc(NS(C)(=O)=O)c2)NS(C)(=O)=O)o1
• InChI: InChI=1S/C20H31N5O6S3/c1-21-12-17-7-8-18(31-17)14-32-10-9-22-20(25-34(3,29)30)23-13-19(26)15-5-4-6-16(11-15)24-33(2,27)28/h4-8,11,19,21,24,26H,9-10,12-14H2,1-3H3,(H2,22,23,25)
• InChIKey: QPWXGCWZWDJMTK-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 162.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?

The IUPAC name of 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine (CID 10578212) is 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine.

What is the SMILES notation for 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?

The canonical SMILES for 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine is CNCc1ccc(CSCCN/C(=N\CC(O)c2cccc(NS(C)(=O)=O)c2)NS(C)(=O)=O)o1.

What is the InChIKey of 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?

The InChIKey is QPWXGCWZWDJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O6S3/c1-21-12-17-7-8-18(31-17)14-32-10-9-22-20(25-34(3,29)30)23-13-19(26)15-5-4-6-16(11-15)24-33(2,27)28/h4-8,11,19,21,24,26H,9-10,12-14H2,1-3H3,(H2,22,23,25).

What are the key properties of 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?

2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine has a molecular weight of 533.70 g/mol, XLogP of 0.83, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine is sourced from PubChem (CID 10578212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).