2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine

C22H28FN5O2S — CID 111972586

IUPAC2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H28FN5O2S/c1-4-24-22(25-12-11-16-14-26-20-10-9-18(23)13-19(16)20)27-15-17-7-5-6-8-21(17)31(29,30)28(2)3/h5-10,13-14,26H,4,11-12,15H2,1-3H3,(H2,24,25,27)
InChIKeyVDWWDYFCAHBEHG-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.86
Rot. Bonds8

About 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111972586) has the molecular formula C22H28FN5O2S and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
PubChem CID111972586
Molecular FormulaC22H28FN5O2S
Molecular Weight445.56 g/mol
Exact Mass445.19
IUPAC Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H28FN5O2S/c1-4-24-22(25-12-11-16-14-26-20-10-9-18(23)13-19(16)20)27-15-17-7-5-6-8-21(17)31(29,30)28(2)3/h5-10,13-14,26H,4,11-12,15H2,1-3H3,(H2,24,25,27)
InChIKeyVDWWDYFCAHBEHG-UHFFFAOYSA-N
XLogP2.86
TPSA89.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.86
H-Bond Donors ≤ 53
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

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973908
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972422
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111973266
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972421
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972645
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111973459
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972914
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111972314
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111972506
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111989106
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 109407293
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418477

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine (CID 111972586) is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is VDWWDYFCAHBEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2S/c1-4-24-22(25-12-11-16-14-26-20-10-9-18(23)13-19(16)20)27-15-17-7-5-6-8-21(17)31(29,30)28(2)3/h5-10,13-14,26H,4,11-12,15H2,1-3H3,(H2,24,25,27).
What are the key properties of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 445.56 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111972586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).