2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine

C14H22BrFN4O2S — CID 111604112

IUPAC2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\CCCc1ccc(Br)cc1F)NCCS(N)(=O)=O
InChIInChI=1S/C14H22BrFN4O2S/c1-2-18-14(20-8-9-23(17,21)22)19-7-3-4-11-5-6-12(15)10-13(11)16/h5-6,10H,2-4,7-9H2,1H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyBFVQDJVBNRPZQW-UHFFFAOYSA-N
MW409.33 g/mol
LogP1.36
Rot. Bonds8

About 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine

2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine (PubChem CID 111604112) has the molecular formula C14H22BrFN4O2S and a molecular weight of 409.33 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine.

Molecular Properties

Compound Name2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
PubChem CID111604112
Molecular FormulaC14H22BrFN4O2S
Molecular Weight409.33 g/mol
Exact Mass408.06
IUPAC Name2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\CCCc1ccc(Br)cc1F)NCCS(N)(=O)=O
InChIInChI=1S/C14H22BrFN4O2S/c1-2-18-14(20-8-9-23(17,21)22)19-7-3-4-11-5-6-12(15)10-13(11)16/h5-6,10H,2-4,7-9H2,1H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyBFVQDJVBNRPZQW-UHFFFAOYSA-N
XLogP1.36
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111604243
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111604367
4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111604471
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111604024
N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111604299
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109393270
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979428
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111720294
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926886
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111604430
3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111604055
2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine
CID 111814596

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine?
The IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine (CID 111604112) is 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine.
What is the SMILES notation for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine?
The canonical SMILES for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine is CCN/C(=N\CCCc1ccc(Br)cc1F)NCCS(N)(=O)=O.
What is the InChIKey of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine?
The InChIKey is BFVQDJVBNRPZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN4O2S/c1-2-18-14(20-8-9-23(17,21)22)19-7-3-4-11-5-6-12(15)10-13(11)16/h5-6,10H,2-4,7-9H2,1H3,(H2,17,21,22)(H2,18,19,20).
What are the key properties of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine?
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine has a molecular weight of 409.33 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine is sourced from PubChem (CID 111604112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).