1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C16H25FN4O3S — CID 111137705

IUPAC1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)Nc1ccc(C)c(F)c1)NCC1CCCO1
InChIInChI=1S/C16H25FN4O3S/c1-12-5-6-13(10-15(12)17)21-25(22,23)9-7-19-16(18-2)20-11-14-4-3-8-24-14/h5-6,10,14,21H,3-4,7-9,11H2,1-2H3,(H2,18,19,20)
InChIKeyFOUAKUYTUBZQNT-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.22
Rot. Bonds7

About 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111137705) has the molecular formula C16H25FN4O3S and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111137705
Molecular FormulaC16H25FN4O3S
Molecular Weight372.47 g/mol
Exact Mass372.16
IUPAC Name1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)Nc1ccc(C)c(F)c1)NCC1CCCO1
InChIInChI=1S/C16H25FN4O3S/c1-12-5-6-13(10-15(12)17)21-25(22,23)9-7-19-16(18-2)20-11-14-4-3-8-24-14/h5-6,10,14,21H,3-4,7-9,11H2,1-2H3,(H2,18,19,20)
InChIKeyFOUAKUYTUBZQNT-UHFFFAOYSA-N
XLogP1.22
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.22
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-(cyclopropylmethyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111867717
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111138526
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178998
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111391874
1-(2-ethylbutyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine
CID 111890601
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111240492
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529032
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111780840
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855619
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111588523
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111965491

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111137705) is 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCCS(=O)(=O)Nc1ccc(C)c(F)c1)NCC1CCCO1.
What is the InChIKey of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is FOUAKUYTUBZQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O3S/c1-12-5-6-13(10-15(12)17)21-25(22,23)9-7-19-16(18-2)20-11-14-4-3-8-24-14/h5-6,10,14,21H,3-4,7-9,11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 372.47 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111137705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).