1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

C16H25F3N4O2S — CID 109471177

IUPAC1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H25F3N4O2S/c1-4-20-15(21-8-7-16(17,18)19)22-9-10-23-26(24,25)14-11-12(2)5-6-13(14)3/h5-6,11,23H,4,7-10H2,1-3H3,(H2,20,21,22)
InChIKeyYBYGKIPKIDBAKD-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.09
Rot. Bonds8

About 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471177) has the molecular formula C16H25F3N4O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471177
Molecular FormulaC16H25F3N4O2S
Molecular Weight394.46 g/mol
Exact Mass394.17
IUPAC Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H25F3N4O2S/c1-4-20-15(21-8-7-16(17,18)19)22-9-10-23-26(24,25)14-11-12(2)5-6-13(14)3/h5-6,11,23H,4,7-10H2,1-3H3,(H2,20,21,22)
InChIKeyYBYGKIPKIDBAKD-UHFFFAOYSA-N
XLogP2.09
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.09
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'}

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Related Compounds

1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473154
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111230966
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876639
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876638
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264484
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111277989
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide
CID 111593441
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476551
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111986731
2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111150634
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980777
1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952970

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 109471177) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCNS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YBYGKIPKIDBAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O2S/c1-4-20-15(21-8-7-16(17,18)19)22-9-10-23-26(24,25)14-11-12(2)5-6-13(14)3/h5-6,11,23H,4,7-10H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 394.46 g/mol, XLogP of 2.09, 8 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]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).