2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine

C14H22N4O2S — CID 110980050

IUPAC2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22N4O2S/c1-4-9-16-14(15-3)17-10-11-18-21(19,20)13-7-5-12(2)6-8-13/h4-8,18H,1,9-11H2,2-3H3,(H2,15,16,17)
InChIKeyIZYRNKQMSNIZOG-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.62
Rot. Bonds7

About 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine

2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine (PubChem CID 110980050) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine
PubChem CID110980050
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22N4O2S/c1-4-9-16-14(15-3)17-10-11-18-21(19,20)13-7-5-12(2)6-8-13/h4-8,18H,1,9-11H2,2-3H3,(H2,15,16,17)
InChIKeyIZYRNKQMSNIZOG-UHFFFAOYSA-N
XLogP0.62
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.62
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

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980777
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
1-(2-ethylbutyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111890689
1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111894742
N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide
CID 111384325
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416173
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004803
1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111222312
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111609225
2-methyl-1-(2-methylcyclopropyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111961213
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111169478
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 109469308

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine (CID 110980050) is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine?
The InChIKey is IZYRNKQMSNIZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-4-9-16-14(15-3)17-10-11-18-21(19,20)13-7-5-12(2)6-8-13/h4-8,18H,1,9-11H2,2-3H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine?
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine has a molecular weight of 310.42 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110980050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).