1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine

C19H25ClN4O2S — CID 111294135

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4O2S/c1-4-21-19(24(2)14-15-9-11-17(20)12-10-15)22-13-16-7-5-6-8-18(16)23-27(3,25)26/h5-12,23H,4,13-14H2,1-3H3,(H,21,22)
InChIKeyUDGPQSDHGCAHDF-UHFFFAOYSA-N
MW408.96 g/mol
LogP3.31
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine

1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine (PubChem CID 111294135) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine
PubChem CID111294135
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4O2S/c1-4-21-19(24(2)14-15-9-11-17(20)12-10-15)22-13-16-7-5-6-8-18(16)23-27(3,25)26/h5-12,23H,4,13-14H2,1-3H3,(H,21,22)
InChIKeyUDGPQSDHGCAHDF-UHFFFAOYSA-N
XLogP3.31
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 53.31
H-Bond Donors ≤ 52
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-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine 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-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine
CID 111293493
3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289831
1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111292852
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111635509
3-[[2-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271440
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111289025
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111282996
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199894
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111248521
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111293421

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine (CID 111294135) is 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine?
The InChIKey is UDGPQSDHGCAHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-4-21-19(24(2)14-15-9-11-17(20)12-10-15)22-13-16-7-5-6-8-18(16)23-27(3,25)26/h5-12,23H,4,13-14H2,1-3H3,(H,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine?
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine has a molecular weight of 408.96 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-1-methylguanidine is sourced from PubChem (CID 111294135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).