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

C23H34N4O3S — CID 111303913

IUPAC1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H34N4O3S/c1-2-24-23(25-14-10-18-31(28,29)20-11-5-3-6-12-20)26-19-21(22-13-9-17-30-22)27-15-7-4-8-16-27/h3,5-6,9,11-13,17,21H,2,4,7-8,10,14-16,18-19H2,1H3,(H2,24,25,26)
InChIKeyNMTUWXXUGJLICM-UHFFFAOYSA-N
MW446.62 g/mol
LogP3.23
Rot. Bonds10

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

1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine (PubChem CID 111303913) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
PubChem CID111303913
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H34N4O3S/c1-2-24-23(25-14-10-18-31(28,29)20-11-5-3-6-12-20)26-19-21(22-13-9-17-30-22)27-15-7-4-8-16-27/h3,5-6,9,11-13,17,21H,2,4,7-8,10,14-16,18-19H2,1H3,(H2,24,25,26)
InChIKeyNMTUWXXUGJLICM-UHFFFAOYSA-N
XLogP3.23
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 53.23
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'}

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Related Compounds

1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325901
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(methanesulfonamido)propyl]guanidine
CID 111007635
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111578445
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614875
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626761
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111007520
1-[3-(diethylamino)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111007947
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111304936
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111305062
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)guanidine
CID 110941478
1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303715
1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111303909

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine (CID 111303913) is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine is CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The InChIKey is NMTUWXXUGJLICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-2-24-23(25-14-10-18-31(28,29)20-11-5-3-6-12-20)26-19-21(22-13-9-17-30-22)27-15-7-4-8-16-27/h3,5-6,9,11-13,17,21H,2,4,7-8,10,14-16,18-19H2,1H3,(H2,24,25,26).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine has a molecular weight of 446.62 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine is sourced from PubChem (CID 111303913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).