1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

C18H26IN3O4S — CID 111398556

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C18H25N3O4S.HI/c1-19-18(20-10-6-12-24-15-16-7-5-13-25-16)21-11-14-26(22,23)17-8-3-2-4-9-17;/h2-5,7-9,13H,6,10-12,14-15H2,1H3,(H2,19,20,21);1H
InChIKeyKBNOHEHYVUAMEE-UHFFFAOYSA-N
MW507.39 g/mol
LogP2.44
Rot. Bonds10

About 1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111398556) has the molecular formula C18H26IN3O4S and a molecular weight of 507.39 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111398556
Molecular FormulaC18H26IN3O4S
Molecular Weight507.39 g/mol
Exact Mass507.07
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C18H25N3O4S.HI/c1-19-18(20-10-6-12-24-15-16-7-5-13-25-16)21-11-14-26(22,23)17-8-3-2-4-9-17;/h2-5,7-9,13H,6,10-12,14-15H2,1H3,(H2,19,20,21);1H
InChIKeyKBNOHEHYVUAMEE-UHFFFAOYSA-N
XLogP2.44
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111787082
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399131
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111399738
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111398427
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398810
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111400033
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111400361
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-phenoxybutyl)guanidine;hydroiodide
CID 111560726

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111398556) is 1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is KBNOHEHYVUAMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S.HI/c1-19-18(20-10-6-12-24-15-16-7-5-13-25-16)21-11-14-26(22,23)17-8-3-2-4-9-17;/h2-5,7-9,13H,6,10-12,14-15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 507.39 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111398556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).