1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C16H27N5O2S — CID 111043928

IUPAC1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H27N5O2S/c1-2-21-12-6-7-14(21)13-19-16(17)18-10-11-20-24(22,23)15-8-4-3-5-9-15/h3-5,8-9,14,20H,2,6-7,10-13H2,1H3,(H3,17,18,19)
InChIKeyHBOVLLZIUVBQLZ-UHFFFAOYSA-N
MW353.49 g/mol
LogP0.35
Rot. Bonds8

About 1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111043928) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111043928
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H27N5O2S/c1-2-21-12-6-7-14(21)13-19-16(17)18-10-11-20-24(22,23)15-8-4-3-5-9-15/h3-5,8-9,14,20H,2,6-7,10-13H2,1H3,(H3,17,18,19)
InChIKeyHBOVLLZIUVBQLZ-UHFFFAOYSA-N
XLogP0.35
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043801
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 111075697
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
1-[3-[benzyl(methyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111035045
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111059152
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110912442
1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111804851
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111033735
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111810744
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024722
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055632

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111043928) is 1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1C/N=C(\N)NCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is HBOVLLZIUVBQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-2-21-12-6-7-14(21)13-19-16(17)18-10-11-20-24(22,23)15-8-4-3-5-9-15/h3-5,8-9,14,20H,2,6-7,10-13H2,1H3,(H3,17,18,19).
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 353.49 g/mol, XLogP of 0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111043928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).