1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide

C14H24BrIN4O2S — CID 111322221

IUPAC1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(C)(=O)=O)NC(C)c1ccccc1Br.I
InChIInChI=1S/C14H23BrN4O2S.HI/c1-4-16-14(17-9-10-18-22(3,20)21)19-11(2)12-7-5-6-8-13(12)15;/h5-8,11,18H,4,9-10H2,1-3H3,(H2,16,17,19);1H
InChIKeyZFYLKFWAYPZGIN-UHFFFAOYSA-N
MW519.25 g/mol
LogP2.23
Rot. Bonds7

About 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide

1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide (PubChem CID 111322221) has the molecular formula C14H24BrIN4O2S and a molecular weight of 519.25 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
PubChem CID111322221
Molecular FormulaC14H24BrIN4O2S
Molecular Weight519.25 g/mol
Exact Mass517.98
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(C)(=O)=O)NC(C)c1ccccc1Br.I
InChIInChI=1S/C14H23BrN4O2S.HI/c1-4-16-14(17-9-10-18-22(3,20)21)19-11(2)12-7-5-6-8-13(12)15;/h5-8,11,18H,4,9-10H2,1-3H3,(H2,16,17,19);1H
InChIKeyZFYLKFWAYPZGIN-UHFFFAOYSA-N
XLogP2.23
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.25
LogP ≤ 52.23
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111319541
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111310731
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111319683
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111382223
N-[2-[[ethylamino-[1-(2-methylphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111321960
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111322154
1-tert-butyl-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 110967190
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298603
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(1-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111516266
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515785
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111248898
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515814

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide (CID 111322221) is 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide is CCN/C(=N\CCNS(C)(=O)=O)NC(C)c1ccccc1Br.I.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The InChIKey is ZFYLKFWAYPZGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O2S.HI/c1-4-16-14(17-9-10-18-22(3,20)21)19-11(2)12-7-5-6-8-13(12)15;/h5-8,11,18H,4,9-10H2,1-3H3,(H2,16,17,19);1H.
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide has a molecular weight of 519.25 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111322221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).