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

C21H30N4O3S — CID 111303715

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C21H30N4O3S/c1-22-21(23-12-16-29(26,27)18-9-4-2-5-10-18)24-17-19(20-11-8-15-28-20)25-13-6-3-7-14-25/h2,4-5,8-11,15,19H,3,6-7,12-14,16-17H2,1H3,(H2,22,23,24)
InChIKeyYUZQIDHUELQGGI-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.45
Rot. Bonds8

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

1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (PubChem CID 111303715) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
PubChem CID111303715
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C21H30N4O3S/c1-22-21(23-12-16-29(26,27)18-9-4-2-5-10-18)24-17-19(20-11-8-15-28-20)25-13-6-3-7-14-25/h2,4-5,8-11,15,19H,3,6-7,12-14,16-17H2,1H3,(H2,22,23,24)
InChIKeyYUZQIDHUELQGGI-UHFFFAOYSA-N
XLogP2.45
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.45
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-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008109
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-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304834
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007588
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-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111765174
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111008255
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (CID 111303715) is 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The InChIKey is YUZQIDHUELQGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-22-21(23-12-16-29(26,27)18-9-4-2-5-10-18)24-17-19(20-11-8-15-28-20)25-13-6-3-7-14-25/h2,4-5,8-11,15,19H,3,6-7,12-14,16-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine has a molecular weight of 418.56 g/mol, XLogP of 2.45, 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-piperidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111303715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).