1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine

C15H24N4O2S — CID 110980777

IUPAC1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H24N4O2S/c1-5-8-17-15(16-4)18-9-10-19-22(20,21)14-11-12(2)6-7-13(14)3/h5-7,11,19H,1,8-10H2,2-4H3,(H2,16,17,18)
InChIKeyYFVLQDMGPOVYKW-UHFFFAOYSA-N
MW324.45 g/mol
LogP0.93
Rot. Bonds7

About 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110980777) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110980777
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H24N4O2S/c1-5-8-17-15(16-4)18-9-10-19-22(20,21)14-11-12(2)6-7-13(14)3/h5-7,11,19H,1,8-10H2,2-4H3,(H2,16,17,18)
InChIKeyYFVLQDMGPOVYKW-UHFFFAOYSA-N
XLogP0.93
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.93
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine
CID 110980050
1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952970
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415007
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353458
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279388
1-cyclopentyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide
CID 110990604
1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide
CID 111902050
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 111390579
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400454
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932497
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702995
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552483

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine (CID 110980777) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCNS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is YFVLQDMGPOVYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-5-8-17-15(16-4)18-9-10-19-22(20,21)14-11-12(2)6-7-13(14)3/h5-7,11,19H,1,8-10H2,2-4H3,(H2,16,17,18).
What are the key properties of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine?
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 324.45 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110980777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).