2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride

C19H29ClN4O5S2 — CID 171380442

IUPAC2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride
SMILESCNCc1ccc(CSCCN/C(=N\CC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1.Cl
InChIInChI=1S/C19H28N4O5S2.ClH/c1-20-11-16-7-8-17(28-16)13-29-10-9-21-19(23-30(2,26)27)22-12-18(25)14-3-5-15(24)6-4-14;/h3-8,18,20,24-25H,9-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyKFFGFZULAMIFJL-UHFFFAOYSA-N
MW493.05 g/mol
LogP1.59
Rot. Bonds11

About 2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride

2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride (PubChem CID 171380442) has the molecular formula C19H29ClN4O5S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride
PubChem CID171380442
Molecular FormulaC19H29ClN4O5S2
Molecular Weight493.05 g/mol
Exact Mass492.13
IUPAC Name2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride
SMILESCNCc1ccc(CSCCN/C(=N\CC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1.Cl
InChIInChI=1S/C19H28N4O5S2.ClH/c1-20-11-16-7-8-17(28-16)13-29-10-9-21-19(23-30(2,26)27)22-12-18(25)14-3-5-15(24)6-4-14;/h3-8,18,20,24-25H,9-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyKFFGFZULAMIFJL-UHFFFAOYSA-N
XLogP1.59
TPSA136.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 51.59
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-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride?
The IUPAC name of 2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride (CID 171380442) is 2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride.
What is the SMILES notation for 2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride?
The canonical SMILES for 2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride is CNCc1ccc(CSCCN/C(=N\CC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1.Cl.
What is the InChIKey of 2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride?
The InChIKey is KFFGFZULAMIFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S2.ClH/c1-20-11-16-7-8-17(28-16)13-29-10-9-21-19(23-30(2,26)27)22-12-18(25)14-3-5-15(24)6-4-14;/h3-8,18,20,24-25H,9-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride?
2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride has a molecular weight of 493.05 g/mol, XLogP of 1.59, 11 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-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride is sourced from PubChem (CID 171380442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).