3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C19H25BrIN3O2S — CID 111276242

IUPAC3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C19H24BrN3O2S.HI/c1-21-19(23(2)15-16-9-6-7-12-18(16)20)22-13-8-14-26(24,25)17-10-4-3-5-11-17;/h3-7,9-12H,8,13-15H2,1-2H3,(H,21,22);1H
InChIKeyXBUZQERBESSOTH-UHFFFAOYSA-N
MW566.30 g/mol
LogP3.94
Rot. Bonds7

About 3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111276242) has the molecular formula C19H25BrIN3O2S and a molecular weight of 566.30 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111276242
Molecular FormulaC19H25BrIN3O2S
Molecular Weight566.30 g/mol
Exact Mass564.99
IUPAC Name3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C19H24BrN3O2S.HI/c1-21-19(23(2)15-16-9-6-7-12-18(16)20)22-13-8-14-26(24,25)17-10-4-3-5-11-17;/h3-7,9-12H,8,13-15H2,1-2H3,(H,21,22);1H
InChIKeyXBUZQERBESSOTH-UHFFFAOYSA-N
XLogP3.94
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
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-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111276322
3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine
CID 111276247
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297210
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111275472
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275473
3-[3-(benzenesulfonyl)propyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288558
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111276200
methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111276201
4-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111275864

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111276242) is 3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCCS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1Br.I.
What is the InChIKey of 3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is XBUZQERBESSOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2S.HI/c1-21-19(23(2)15-16-9-6-7-12-18(16)20)22-13-8-14-26(24,25)17-10-4-3-5-11-17;/h3-7,9-12H,8,13-15H2,1-2H3,(H,21,22);1H.
What are the key properties of 3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 566.30 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111276242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).