1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C20H25ClN4O2S — CID 111640158

IUPAC1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H25ClN4O2S/c1-23-19(24-12-9-15-5-7-18(8-6-15)28(22,26)27)25-14-20(10-11-20)16-3-2-4-17(21)13-16/h2-8,13H,9-12,14H2,1H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyULSJRNDXGFHMBV-UHFFFAOYSA-N
MW420.97 g/mol
LogP2.43
Rot. Bonds7

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111640158) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111640158
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H25ClN4O2S/c1-23-19(24-12-9-15-5-7-18(8-6-15)28(22,26)27)25-14-20(10-11-20)16-3-2-4-17(21)13-16/h2-8,13H,9-12,14H2,1H3,(H2,22,26,27)(H2,23,24,25)
InChIKeyULSJRNDXGFHMBV-UHFFFAOYSA-N
XLogP2.43
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.43
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

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111856721
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
CID 111986700
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613234
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988222
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111640111
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111358138
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111720430
3-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633503
methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111640483

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111640158) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is ULSJRNDXGFHMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-23-19(24-12-9-15-5-7-18(8-6-15)28(22,26)27)25-14-20(10-11-20)16-3-2-4-17(21)13-16/h2-8,13H,9-12,14H2,1H3,(H2,22,26,27)(H2,23,24,25).
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 420.97 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111640158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).