1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C21H28N4O2S2 — CID 111557110

IUPAC1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H28N4O2S2/c1-2-23-20(24-15-12-17-8-10-19(11-9-17)29(22,26)27)25-16-21(13-14-21)28-18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyOQFMYJNZMHIAFE-UHFFFAOYSA-N
MW432.62 g/mol
LogP2.76
Rot. Bonds9

About 1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111557110) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111557110
Molecular FormulaC21H28N4O2S2
Molecular Weight432.62 g/mol
Exact Mass432.17
IUPAC Name1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H28N4O2S2/c1-2-23-20(24-15-12-17-8-10-19(11-9-17)29(22,26)27)25-16-21(13-14-21)28-18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyOQFMYJNZMHIAFE-UHFFFAOYSA-N
XLogP2.76
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557554
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111639456
2-(cyclopropylmethyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868408
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557819
methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate
CID 111557232
1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111557440
methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111557231
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 109417498
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557444
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557443
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557098

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111557110) is 1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is CCN/C(=N\CC1(Sc2ccccc2)CC1)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is OQFMYJNZMHIAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-2-23-20(24-15-12-17-8-10-19(11-9-17)29(22,26)27)25-16-21(13-14-21)28-18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H2,22,26,27)(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 432.62 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111557110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).