1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine

C14H22ClN3O2S — CID 111305247

IUPAC1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
SMILESCCS(=O)(=O)CCN/C(=N\C)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H22ClN3O2S/c1-4-21(19,20)9-8-17-14(16-2)18(3)11-12-6-5-7-13(15)10-12/h5-7,10H,4,8-9,11H2,1-3H3,(H,16,17)
InChIKeyKECAAVGUDQPDGD-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.78
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine

1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine (PubChem CID 111305247) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
PubChem CID111305247
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
SMILESCCS(=O)(=O)CCN/C(=N\C)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H22ClN3O2S/c1-4-21(19,20)9-8-17-14(16-2)18(3)11-12-6-5-7-13(15)10-12/h5-7,10H,4,8-9,11H2,1-3H3,(H,16,17)
InChIKeyKECAAVGUDQPDGD-UHFFFAOYSA-N
XLogP1.78
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.78
H-Bond Donors ≤ 51
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

1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111305821
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
CID 111305705
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111305788
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
tert-butyl N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111306014
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111305190
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111305522
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111305491
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111305448
1-[(3-chlorophenyl)methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine
CID 111305205

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine (CID 111305247) is 1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine is CCS(=O)(=O)CCN/C(=N\C)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine?
The InChIKey is KECAAVGUDQPDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-4-21(19,20)9-8-17-14(16-2)18(3)11-12-6-5-7-13(15)10-12/h5-7,10H,4,8-9,11H2,1-3H3,(H,16,17).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine?
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine has a molecular weight of 331.87 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine is sourced from PubChem (CID 111305247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).