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

C21H27FN4O2S — CID 111639456

IUPAC1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H27FN4O2S/c1-2-24-20(25-13-10-16-6-8-19(9-7-16)29(23,27)28)26-15-21(11-12-21)17-4-3-5-18(22)14-17/h3-9,14H,2,10-13,15H2,1H3,(H2,23,27,28)(H2,24,25,26)
InChIKeyLQZRFQILDNXNPQ-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.30
Rot. Bonds8

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

1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111639456) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111639456
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H27FN4O2S/c1-2-24-20(25-13-10-16-6-8-19(9-7-16)29(23,27)28)26-15-21(11-12-21)17-4-3-5-18(22)14-17/h3-9,14H,2,10-13,15H2,1H3,(H2,23,27,28)(H2,24,25,26)
InChIKeyLQZRFQILDNXNPQ-UHFFFAOYSA-N
XLogP2.30
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.30
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

1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638250
N-[2-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111638716
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638710
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111638709
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111638875
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111638918
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111639072
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111557110
1-ethyl-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613729
3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111639070
ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111639461

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111639456) is 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is CCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is LQZRFQILDNXNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-2-24-20(25-13-10-16-6-8-19(9-7-16)29(23,27)28)26-15-21(11-12-21)17-4-3-5-18(22)14-17/h3-9,14H,2,10-13,15H2,1H3,(H2,23,27,28)(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 418.54 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111639456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).