2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine

C20H30N4O5S2 — CID 10600453

IUPAC2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
SMILESCNCc1ccc(CSCCN/C(=N\CC(O)c2ccc(CO)cc2)NS(C)(=O)=O)o1
InChIInChI=1S/C20H30N4O5S2/c1-21-11-17-7-8-18(29-17)14-30-10-9-22-20(24-31(2,27)28)23-12-19(26)16-5-3-15(13-25)4-6-16/h3-8,19,21,25-26H,9-14H2,1-2H3,(H2,22,23,24)
InChIKeyGHWOFWWUKHZCJM-UHFFFAOYSA-N
MW470.62 g/mol
LogP0.95
Rot. Bonds12

About 2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine

2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine (PubChem CID 10600453) has the molecular formula C20H30N4O5S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine.

Molecular Properties

Compound Name2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
PubChem CID10600453
Molecular FormulaC20H30N4O5S2
Molecular Weight470.62 g/mol
Exact Mass470.17
IUPAC Name2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
SMILESCNCc1ccc(CSCCN/C(=N\CC(O)c2ccc(CO)cc2)NS(C)(=O)=O)o1
InChIInChI=1S/C20H30N4O5S2/c1-21-11-17-7-8-18(29-17)14-30-10-9-22-20(24-31(2,27)28)23-12-19(26)16-5-3-15(13-25)4-6-16/h3-8,19,21,25-26H,9-14H2,1-2H3,(H2,22,23,24)
InChIKeyGHWOFWWUKHZCJM-UHFFFAOYSA-N
XLogP0.95
TPSA136.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
The IUPAC name of 2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine (CID 10600453) is 2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine.
What is the SMILES notation for 2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
The canonical SMILES for 2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine is CNCc1ccc(CSCCN/C(=N\CC(O)c2ccc(CO)cc2)NS(C)(=O)=O)o1.
What is the InChIKey of 2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
The InChIKey is GHWOFWWUKHZCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S2/c1-21-11-17-7-8-18(29-17)14-30-10-9-22-20(24-31(2,27)28)23-12-19(26)16-5-3-15(13-25)4-6-16/h3-8,19,21,25-26H,9-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine has a molecular weight of 470.62 g/mol, XLogP of 0.95, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-[4-(hydroxymethyl)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine is sourced from PubChem (CID 10600453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).