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

C20H27FN4O2S — CID 111876639

IUPAC1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C20H27FN4O2S/c1-4-22-20(24-14-17-6-5-7-18(21)13-17)23-10-11-25-28(26,27)19-12-15(2)8-9-16(19)3/h5-9,12-13,25H,4,10-11,14H2,1-3H3,(H2,22,23,24)
InChIKeyADRJPGZJPBYODT-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.48
Rot. Bonds8

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

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (PubChem CID 111876639) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
PubChem CID111876639
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C20H27FN4O2S/c1-4-22-20(24-14-17-6-5-7-18(21)13-17)23-10-11-25-28(26,27)19-12-15(2)8-9-16(19)3/h5-9,12-13,25H,4,10-11,14H2,1-3H3,(H2,22,23,24)
InChIKeyADRJPGZJPBYODT-UHFFFAOYSA-N
XLogP2.48
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.48
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-[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-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111230966
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264484
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109471177
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide
CID 111593441
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111854211
1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952970
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111899999
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111176396
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111277989

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (CID 111876639) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCCNS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The InChIKey is ADRJPGZJPBYODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-4-22-20(24-14-17-6-5-7-18(21)13-17)23-10-11-25-28(26,27)19-12-15(2)8-9-16(19)3/h5-9,12-13,25H,4,10-11,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine has a molecular weight of 406.53 g/mol, XLogP of 2.48, 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-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111876639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).