2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride

C15H16Br2ClN3O2S — CID 22121784

IUPAC2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride
SMILESCN(/C(N)=N/c1cc(Br)ccc1Br)c1cccc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C15H15Br2N3O2S.ClH/c1-20(11-4-3-5-12(9-11)23(2,21)22)15(18)19-14-8-10(16)6-7-13(14)17;/h3-9H,1-2H3,(H2,18,19);1H
InChIKeyMGELDTASNDNXGO-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.12
Rot. Bonds3

About 2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride

2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride (PubChem CID 22121784) has the molecular formula C15H16Br2ClN3O2S and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride
PubChem CID22121784
Molecular FormulaC15H16Br2ClN3O2S
Molecular Weight497.64 g/mol
Exact Mass494.90
IUPAC Name2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride
SMILESCN(/C(N)=N/c1cc(Br)ccc1Br)c1cccc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C15H15Br2N3O2S.ClH/c1-20(11-4-3-5-12(9-11)23(2,21)22)15(18)19-14-8-10(16)6-7-13(14)17;/h3-9H,1-2H3,(H2,18,19);1H
InChIKeyMGELDTASNDNXGO-UHFFFAOYSA-N
XLogP4.12
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride?
The IUPAC name of 2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride (CID 22121784) is 2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride.
What is the SMILES notation for 2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride?
The canonical SMILES for 2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride is CN(/C(N)=N/c1cc(Br)ccc1Br)c1cccc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of 2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride?
The InChIKey is MGELDTASNDNXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N3O2S.ClH/c1-20(11-4-3-5-12(9-11)23(2,21)22)15(18)19-14-8-10(16)6-7-13(14)17;/h3-9H,1-2H3,(H2,18,19);1H.
What are the key properties of 2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride?
2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride has a molecular weight of 497.64 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromophenyl)-1-methyl-1-(3-methylsulfonylphenyl)guanidine;hydrochloride is sourced from PubChem (CID 22121784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).