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

C20H25FN4O2S — CID 111638918

IUPAC1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN4O2S/c1-2-23-19(24-13-15-5-3-8-18(11-15)28(22,26)27)25-14-20(9-10-20)16-6-4-7-17(21)12-16/h3-8,11-12H,2,9-10,13-14H2,1H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyXPMUYXFXHGDRHQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.26
Rot. Bonds7

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

1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111638918) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111638918
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC Name1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN4O2S/c1-2-23-19(24-13-15-5-3-8-18(11-15)28(22,26)27)25-14-20(9-10-20)16-6-4-7-17(21)12-16/h3-8,11-12H,2,9-10,13-14H2,1H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyXPMUYXFXHGDRHQ-UHFFFAOYSA-N
XLogP2.26
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.26
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

3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111638286
1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111557440
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468590
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111638220
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111639456
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571023
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111638724
1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 110952762
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111638725

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine (CID 111638918) is 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is XPMUYXFXHGDRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-2-23-19(24-13-15-5-3-8-18(11-15)28(22,26)27)25-14-20(9-10-20)16-6-4-7-17(21)12-16/h3-8,11-12H,2,9-10,13-14H2,1H3,(H2,22,26,27)(H2,23,24,25).
What are the key properties of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 404.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111638918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).