1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

C20H28N4O3S — CID 111008109

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C20H28N4O3S/c1-21-20(22-11-15-28(25,26)17-8-3-2-4-9-17)23-16-18(19-10-7-14-27-19)24-12-5-6-13-24/h2-4,7-10,14,18H,5-6,11-13,15-16H2,1H3,(H2,21,22,23)
InChIKeyQCMVEQRWUGOUKX-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.06
Rot. Bonds8

About 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 111008109) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
PubChem CID111008109
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C20H28N4O3S/c1-21-20(22-11-15-28(25,26)17-8-3-2-4-9-17)23-16-18(19-10-7-14-27-19)24-12-5-6-13-24/h2-4,7-10,14,18H,5-6,11-13,15-16H2,1H3,(H2,21,22,23)
InChIKeyQCMVEQRWUGOUKX-UHFFFAOYSA-N
XLogP2.06
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303715
1-(2-ethylsulfonylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303767
1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111578317
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007588
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304834
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833408
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111783999
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111008255
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007978
N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111008135
1-[2-(benzenesulfonyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111346588

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 111008109) is 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The InChIKey is QCMVEQRWUGOUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-21-20(22-11-15-28(25,26)17-8-3-2-4-9-17)23-16-18(19-10-7-14-27-19)24-12-5-6-13-24/h2-4,7-10,14,18H,5-6,11-13,15-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine has a molecular weight of 404.54 g/mol, XLogP of 2.06, 8 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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111008109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).