1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C19H31N5O3S — CID 111147357

IUPAC1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C19H31N5O3S/c1-2-20-19(21-11-7-14-24-13-6-10-18(24)25)22-12-15-28(26,27)23-16-17-8-4-3-5-9-17/h3-5,8-9,23H,2,6-7,10-16H2,1H3,(H2,20,21,22)
InChIKeyBYRMAJYTIUVOGZ-UHFFFAOYSA-N
MW409.56 g/mol
LogP0.67
Rot. Bonds11

About 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111147357) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111147357
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C19H31N5O3S/c1-2-20-19(21-11-7-14-24-13-6-10-18(24)25)22-12-15-28(26,27)23-16-17-8-4-3-5-9-17/h3-5,8-9,23H,2,6-7,10-16H2,1H3,(H2,20,21,22)
InChIKeyBYRMAJYTIUVOGZ-UHFFFAOYSA-N
XLogP0.67
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 50.67
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

1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111415415
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111146631
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146370
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide
CID 111146700
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147486
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147742
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147042
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147373
2-chloro-N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111146367
1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111761216
1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111500069

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111147357) is 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCC1=O)NCCS(=O)(=O)NCc1ccccc1.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is BYRMAJYTIUVOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-2-20-19(21-11-7-14-24-13-6-10-18(24)25)22-12-15-28(26,27)23-16-17-8-4-3-5-9-17/h3-5,8-9,23H,2,6-7,10-16H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 409.56 g/mol, XLogP of 0.67, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111147357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).