1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine

C19H25FN4O2S — CID 111125456

IUPAC1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1)NC(C)C
InChIInChI=1S/C19H25FN4O2S/c1-14(2)24-19(21-3)22-12-16-7-5-9-18(11-16)27(25,26)23-13-15-6-4-8-17(20)10-15/h4-11,14,23H,12-13H2,1-3H3,(H2,21,22,24)
InChIKeyANXTWJPWZJILCT-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.38
Rot. Bonds7

About 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine

1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111125456) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111125456
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC Name1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1)NC(C)C
InChIInChI=1S/C19H25FN4O2S/c1-14(2)24-19(21-3)22-12-16-7-5-9-18(11-16)27(25,26)23-13-15-6-4-8-17(20)10-15/h4-11,14,23H,12-13H2,1-3H3,(H2,21,22,24)
InChIKeyANXTWJPWZJILCT-UHFFFAOYSA-N
XLogP2.38
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.38
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'}

Analyze 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942157
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119731459
1-[2-(3-fluorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831979
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111877157
N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]cyclobutanecarboxamide
CID 47067287
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111877632
1-amino-N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 119731455
3-amino-N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]pyrazine-2-carboxamide
CID 55946410
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418
3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide
CID 47620145
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172500

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine (CID 111125456) is 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1)NC(C)C.
What is the InChIKey of 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is ANXTWJPWZJILCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c1-14(2)24-19(21-3)22-12-16-7-5-9-18(11-16)27(25,26)23-13-15-6-4-8-17(20)10-15/h4-11,14,23H,12-13H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine?
1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 392.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111125456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).