1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine

C14H24N4O2S — CID 111159143

IUPAC1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H24N4O2S/c1-4-5-9-18(3)14(16-2)17-11-12-7-6-8-13(10-12)21(15,19)20/h6-8,10H,4-5,9,11H2,1-3H3,(H,16,17)(H2,15,19,20)
InChIKeyVVMALOMQVGOZGB-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.14
Rot. Bonds6

About 1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine

1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111159143) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111159143
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H24N4O2S/c1-4-5-9-18(3)14(16-2)17-11-12-7-6-8-13(10-12)21(15,19)20/h6-8,10H,4-5,9,11H2,1-3H3,(H,16,17)(H2,15,19,20)
InChIKeyVVMALOMQVGOZGB-UHFFFAOYSA-N
XLogP1.14
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.14
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'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111305448
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111299065
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111306171
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111296515
1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111160362
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111283024
N-benzyl-2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 111158585
1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127852
N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111159717
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111158272

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine (CID 111159143) is 1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine is CCCCN(C)/C(=N\C)NCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is VVMALOMQVGOZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-5-9-18(3)14(16-2)17-11-12-7-6-8-13(10-12)21(15,19)20/h6-8,10H,4-5,9,11H2,1-3H3,(H,16,17)(H2,15,19,20).
What are the key properties of 1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 312.44 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111159143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).