1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine

C13H20ClN3O2S — CID 119118963

IUPAC1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,3)17-12(15)16-8-9-20(18,19)11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H3,15,16,17)
InChIKeyWCWSEYLMSLMQDI-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.82
Rot. Bonds4

About 1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine

1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine (PubChem CID 119118963) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine
PubChem CID119118963
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,3)17-12(15)16-8-9-20(18,19)11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H3,15,16,17)
InChIKeyWCWSEYLMSLMQDI-UHFFFAOYSA-N
XLogP1.82
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.82
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

1-tert-butyl-2-(2-methylsulfonylethyl)guanidine
CID 62362821
2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine
CID 111108985
1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine
CID 111043966
2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111806611
N'-[2-(4-chlorophenyl)sulfonylethyl]-4-methylpiperidine-1-carboximidamide
CID 119112887
2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140818
1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046400
1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 111044364
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
1-tert-butyl-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111809572
2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111807871
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine (CID 119118963) is 1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine is CC(C)(C)N/C(N)=N/CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine?
The InChIKey is WCWSEYLMSLMQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-13(2,3)17-12(15)16-8-9-20(18,19)11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine?
1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine has a molecular weight of 317.84 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine is sourced from PubChem (CID 119118963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).