1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine

C15H25FN4O2S — CID 110944094

IUPAC1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCS(=O)(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C15H25FN4O2S/c1-5-12(3)19-15(17-4)18-8-9-23(21,22)20-13-7-6-11(2)14(16)10-13/h6-7,10,12,20H,5,8-9H2,1-4H3,(H2,17,18,19)
InChIKeySLIRXAKJBRQBCT-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.84
Rot. Bonds7

About 1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine

1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine (PubChem CID 110944094) has the molecular formula C15H25FN4O2S and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine
PubChem CID110944094
Molecular FormulaC15H25FN4O2S
Molecular Weight344.46 g/mol
Exact Mass344.17
IUPAC Name1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCS(=O)(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C15H25FN4O2S/c1-5-12(3)19-15(17-4)18-8-9-23(21,22)20-13-7-6-11(2)14(16)10-13/h6-7,10,12,20H,5,8-9H2,1-4H3,(H2,17,18,19)
InChIKeySLIRXAKJBRQBCT-UHFFFAOYSA-N
XLogP1.84
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.84
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-ethylbutyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine
CID 111890601
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178998
1-(cyclopropylmethyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111867717
1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111240492
1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977776
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111391874
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111588523
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137705
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]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529032
N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide
CID 107491506
4-ethoxy-N-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-N'-methylpiperidine-1-carboximidamide
CID 111958291

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine (CID 110944094) is 1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCCS(=O)(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of 1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine?
The InChIKey is SLIRXAKJBRQBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4O2S/c1-5-12(3)19-15(17-4)18-8-9-23(21,22)20-13-7-6-11(2)14(16)10-13/h6-7,10,12,20H,5,8-9H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine?
1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine has a molecular weight of 344.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 110944094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).