1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine

C16H18ClN3O3S — CID 111045106

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C16H18ClN3O3S/c1-23-15-8-5-12(9-14(15)17)20-16(18)19-10-11-3-6-13(7-4-11)24(2,21)22/h3-9H,10H2,1-2H3,(H3,18,19,20)
InChIKeyRHTFCTFOXMPUKF-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.68
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 111045106) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID111045106
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C16H18ClN3O3S/c1-23-15-8-5-12(9-14(15)17)20-16(18)19-10-11-3-6-13(7-4-11)24(2,21)22/h3-9H,10H2,1-2H3,(H3,18,19,20)
InChIKeyRHTFCTFOXMPUKF-UHFFFAOYSA-N
XLogP2.68
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine 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-chloro-4-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072489
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048438
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046426
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816782
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
1-(3-chloro-4-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804265

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine (CID 111045106) is 1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine is COc1ccc(N/C(N)=N/Cc2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is RHTFCTFOXMPUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-23-15-8-5-12(9-14(15)17)20-16(18)19-10-11-3-6-13(7-4-11)24(2,21)22/h3-9H,10H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 367.86 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111045106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).