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

C20H32ClN5O6S3 — CID 14671757

IUPAC2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride
SMILESCNCc1ccc(CSCCN/C(=N\CC(O)c2cccc(NS(C)(=O)=O)c2)NS(C)(=O)=O)o1.Cl
InChIInChI=1S/C20H31N5O6S3.ClH/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);1H
InChIKeyFBRXRSITUWBOGS-UHFFFAOYSA-N
MW570.16 g/mol
LogP1.25
Rot. Bonds13

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

2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride (PubChem CID 14671757) has the molecular formula C20H32ClN5O6S3 and a molecular weight of 570.16 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;hydrochloride.

Molecular Properties

Compound Name2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride
PubChem CID14671757
Molecular FormulaC20H32ClN5O6S3
Molecular Weight570.16 g/mol
Exact Mass569.12
IUPAC Name2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride
SMILESCNCc1ccc(CSCCN/C(=N\CC(O)c2cccc(NS(C)(=O)=O)c2)NS(C)(=O)=O)o1.Cl
InChIInChI=1S/C20H31N5O6S3.ClH/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);1H
InChIKeyFBRXRSITUWBOGS-UHFFFAOYSA-N
XLogP1.25
TPSA162.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.16
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride?
The IUPAC name of 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride (CID 14671757) is 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride.
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;hydrochloride?
The canonical SMILES for 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride is CNCc1ccc(CSCCN/C(=N\CC(O)c2cccc(NS(C)(=O)=O)c2)NS(C)(=O)=O)o1.Cl.
What is the InChIKey of 2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride?
The InChIKey is FBRXRSITUWBOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O6S3.ClH/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);1H.
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;hydrochloride?
2-[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine;hydrochloride has a molecular weight of 570.16 g/mol, XLogP of 1.25, 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;hydrochloride is sourced from PubChem (CID 14671757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).