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

C19H28N4O5S2 — CID 14671754

IUPAC2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
SMILESCNCc1ccc(CSCCN/C(=N\C[C@@H](O)c2ccc(O)cc2)NS(C)(=O)=O)o1
InChIInChI=1S/C19H28N4O5S2/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)/t18-/m1/s1
InChIKeyGZPOYVTZKHVRHE-GOSISDBHSA-N
MW456.59 g/mol
LogP1.17
Rot. Bonds11

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

2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine (PubChem CID 14671754) has the molecular formula C19H28N4O5S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
PubChem CID14671754
Molecular FormulaC19H28N4O5S2
Molecular Weight456.59 g/mol
Exact Mass456.15
IUPAC Name2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
SMILESCNCc1ccc(CSCCN/C(=N\C[C@@H](O)c2ccc(O)cc2)NS(C)(=O)=O)o1
InChIInChI=1S/C19H28N4O5S2/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)/t18-/m1/s1
InChIKeyGZPOYVTZKHVRHE-GOSISDBHSA-N
XLogP1.17
TPSA136.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.17
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-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
The IUPAC name of 2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine (CID 14671754) is 2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine.
What is the SMILES notation for 2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
The canonical SMILES for 2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine is CNCc1ccc(CSCCN/C(=N\C[C@@H](O)c2ccc(O)cc2)NS(C)(=O)=O)o1.
What is the InChIKey of 2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
The InChIKey is GZPOYVTZKHVRHE-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28N4O5S2/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)/t18-/m1/s1.
What are the key properties of 2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine?
2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine has a molecular weight of 456.59 g/mol, XLogP of 1.17, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine is sourced from PubChem (CID 14671754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).