1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

C18H24BrIN4O2S — CID 111292852

IUPAC1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C18H23BrN4O2S.HI/c1-20-18(23(2)13-14-8-10-16(19)11-9-14)21-12-15-6-4-5-7-17(15)22-26(3,24)25;/h4-11,22H,12-13H2,1-3H3,(H,20,21);1H
InChIKeyFQVKMJVYBWZGSL-UHFFFAOYSA-N
MW567.29 g/mol
LogP3.65
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111292852) has the molecular formula C18H24BrIN4O2S and a molecular weight of 567.29 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111292852
Molecular FormulaC18H24BrIN4O2S
Molecular Weight567.29 g/mol
Exact Mass565.98
IUPAC Name1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C18H23BrN4O2S.HI/c1-20-18(23(2)13-14-8-10-16(19)11-9-14)21-12-15-6-4-5-7-17(15)22-26(3,24)25;/h4-11,22H,12-13H2,1-3H3,(H,20,21);1H
InChIKeyFQVKMJVYBWZGSL-UHFFFAOYSA-N
XLogP3.65
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.29
LogP ≤ 53.65
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271440
3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496471
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111292802
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111276220
1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine
CID 110951840
1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 119132073
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111293359
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111514566
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide
CID 110951961

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 111292852) is 1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1ccccc1NS(C)(=O)=O)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is FQVKMJVYBWZGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O2S.HI/c1-20-18(23(2)13-14-8-10-16(19)11-9-14)21-12-15-6-4-5-7-17(15)22-26(3,24)25;/h4-11,22H,12-13H2,1-3H3,(H,20,21);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 567.29 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111292852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).