2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine

C13H20BrN3O2S — CID 111117605

IUPAC2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine
SMILESCCNC(=NCCS(=O)(=O)c1ccc(Br)cc1)NCC
InChIInChI=1S/C13H20BrN3O2S/c1-3-15-13(16-4-2)17-9-10-20(18,19)12-7-5-11(14)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyVJYAFCFULDHCJI-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.80
Rot. Bonds6

About 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine

2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine (PubChem CID 111117605) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine
PubChem CID111117605
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine
SMILESCCNC(=NCCS(=O)(=O)c1ccc(Br)cc1)NCC
InChIInChI=1S/C13H20BrN3O2S/c1-3-15-13(16-4-2)17-9-10-20(18,19)12-7-5-11(14)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyVJYAFCFULDHCJI-UHFFFAOYSA-N
XLogP1.80
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide
CID 111117604
1-[2-(4-bromophenyl)sulfonylethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111761911
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921983
N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928242
1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111179326
2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine
CID 110930173
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204507
1-(2-azidoethylsulfonyl)-4-bromobenzene
CID 61374961
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136921756
2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
4-bromo-N-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine?
The IUPAC name of 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine (CID 111117605) is 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine is CCNC(=NCCS(=O)(=O)c1ccc(Br)cc1)NCC.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine?
The InChIKey is VJYAFCFULDHCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-3-15-13(16-4-2)17-9-10-20(18,19)12-7-5-11(14)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine?
2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine has a molecular weight of 362.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine is sourced from PubChem (CID 111117605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).