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

C14H24BrIN4O2S — CID 111276322

IUPAC1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C14H23BrN4O2S.HI/c1-16-14(17-9-6-10-18-22(3,20)21)19(2)11-12-7-4-5-8-13(12)15;/h4-5,7-8,18H,6,9-11H2,1-3H3,(H,16,17);1H
InChIKeyKIGXMLDBUFWQBV-UHFFFAOYSA-N
MW519.25 g/mol
LogP2.01
Rot. Bonds7

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

1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111276322) has the molecular formula C14H24BrIN4O2S and a molecular weight of 519.25 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111276322
Molecular FormulaC14H24BrIN4O2S
Molecular Weight519.25 g/mol
Exact Mass517.98
IUPAC Name1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C14H23BrN4O2S.HI/c1-16-14(17-9-6-10-18-22(3,20)21)19(2)11-12-7-4-5-8-13(12)15;/h4-5,7-8,18H,6,9-11H2,1-3H3,(H,16,17);1H
InChIKeyKIGXMLDBUFWQBV-UHFFFAOYSA-N
XLogP2.01
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.25
LogP ≤ 52.01
H-Bond Donors ≤ 52
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]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282663
3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276242
3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine
CID 111276247
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111276200
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111276220
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111276201
methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
4-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111275864
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111275734
1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine
CID 111275855

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide (CID 111276322) is 1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCCNS(C)(=O)=O)N(C)Cc1ccccc1Br.I.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is KIGXMLDBUFWQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O2S.HI/c1-16-14(17-9-6-10-18-22(3,20)21)19(2)11-12-7-4-5-8-13(12)15;/h4-5,7-8,18H,6,9-11H2,1-3H3,(H,16,17);1H.
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide?
1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 519.25 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111276322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).