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

C20H30N4O5S3 — CID 10720255

IUPAC2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
SMILESCNCc1ccc(CSCCN/C(=N\CC(O)c2ccc(S(C)=O)cc2)NS(C)(=O)=O)o1
InChIInChI=1S/C20H30N4O5S3/c1-21-12-16-6-7-17(29-16)14-30-11-10-22-20(24-32(3,27)28)23-13-19(25)15-4-8-18(9-5-15)31(2)26/h4-9,19,21,25H,10-14H2,1-3H3,(H2,22,23,24)
InChIKeyHCAWVONBWPCZKB-UHFFFAOYSA-N
MW502.68 g/mol
LogP1.20
Rot. Bonds12

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

2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine (PubChem CID 10720255) has the molecular formula C20H30N4O5S3 and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine.

Molecular Properties

Compound Name2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
PubChem CID10720255
Molecular FormulaC20H30N4O5S3
Molecular Weight502.68 g/mol
Exact Mass502.14
IUPAC Name2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
SMILESCNCc1ccc(CSCCN/C(=N\CC(O)c2ccc(S(C)=O)cc2)NS(C)(=O)=O)o1
InChIInChI=1S/C20H30N4O5S3/c1-21-12-16-6-7-17(29-16)14-30-11-10-22-20(24-32(3,27)28)23-13-19(25)15-4-8-18(9-5-15)31(2)26/h4-9,19,21,25H,10-14H2,1-3H3,(H2,22,23,24)
InChIKeyHCAWVONBWPCZKB-UHFFFAOYSA-N
XLogP1.20
TPSA133.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 51.20
H-Bond Donors ≤ 54
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-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
The IUPAC name of 2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine (CID 10720255) is 2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine.
What is the SMILES notation for 2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
The canonical SMILES for 2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine is CNCc1ccc(CSCCN/C(=N\CC(O)c2ccc(S(C)=O)cc2)NS(C)(=O)=O)o1.
What is the InChIKey of 2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
The InChIKey is HCAWVONBWPCZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S3/c1-21-12-16-6-7-17(29-16)14-30-11-10-22-20(24-32(3,27)28)23-13-19(25)15-4-8-18(9-5-15)31(2)26/h4-9,19,21,25H,10-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine has a molecular weight of 502.68 g/mol, XLogP of 1.20, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-(4-methylsulfinylphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine is sourced from PubChem (CID 10720255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).