1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine

C20H25ClN4O2S — CID 111294193

IUPAC1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN4O2S/c1-22-20(25(2)14-16-3-7-17(21)8-4-16)23-13-15-5-11-19(12-6-15)28(26,27)24-18-9-10-18/h3-8,11-12,18,24H,9-10,13-14H2,1-2H3,(H,22,23)
InChIKeyLDEMDHAWFHWBIY-UHFFFAOYSA-N
MW420.97 g/mol
LogP2.99
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine

1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine (PubChem CID 111294193) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine
PubChem CID111294193
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN4O2S/c1-22-20(25(2)14-16-3-7-17(21)8-4-16)23-13-15-5-11-19(12-6-15)28(26,27)24-18-9-10-18/h3-8,11-12,18,24H,9-10,13-14H2,1-2H3,(H,22,23)
InChIKeyLDEMDHAWFHWBIY-UHFFFAOYSA-N
XLogP2.99
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.99
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-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine 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

3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272770
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111293629
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111289121
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110917458
4-(cyclopropylsulfamoyl)-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 18195060
1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950525
N-cyclopropyl-4-[(cyclopropylamino)methyl]benzenesulfonamide
CID 60822263
1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 110950418
1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111294199
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266714
2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213949
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940134

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine (CID 111294193) is 1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine is C/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine?
The InChIKey is LDEMDHAWFHWBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-22-20(25(2)14-16-3-7-17(21)8-4-16)23-13-15-5-11-19(12-6-15)28(26,27)24-18-9-10-18/h3-8,11-12,18,24H,9-10,13-14H2,1-2H3,(H,22,23).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine?
1-[(4-chlorophenyl)methyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine has a molecular weight of 420.97 g/mol, XLogP of 2.99, 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-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111294193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).