1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine

C20H27ClN4O2S — CID 111882757

IUPAC1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCc1ccccc1Cl
InChIInChI=1S/C20H27ClN4O2S/c1-4-22-20(23-14-13-17-7-5-6-8-19(17)21)24-15-16-9-11-18(12-10-16)28(26,27)25(2)3/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyHPHHNMURUWOEHN-UHFFFAOYSA-N
MW422.98 g/mol
LogP2.89
Rot. Bonds8

About 1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine

1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine (PubChem CID 111882757) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
PubChem CID111882757
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCc1ccccc1Cl
InChIInChI=1S/C20H27ClN4O2S/c1-4-22-20(23-14-13-17-7-5-6-8-19(17)21)24-15-16-9-11-18(12-10-16)28(26,27)25(2)3/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyHPHHNMURUWOEHN-UHFFFAOYSA-N
XLogP2.89
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 52.89
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'}

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Related Compounds

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362145
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359949
1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111883195
4-[[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111882731
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848923
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine
CID 111216587
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110973627
2-[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365671
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588548
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972422
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972421

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine (CID 111882757) is 1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
The InChIKey is HPHHNMURUWOEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-4-22-20(23-14-13-17-7-5-6-8-19(17)21)24-15-16-9-11-18(12-10-16)28(26,27)25(2)3/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine has a molecular weight of 422.98 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111882757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).