2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide

C14H23ClIN3O3S — CID 111812177

IUPAC2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCS(=O)(=O)C(C)(C)C)cc1Cl.I
InChIInChI=1S/C14H22ClN3O3S.HI/c1-14(2,3)22(19,20)8-7-17-13(16)18-10-5-6-12(21-4)11(15)9-10;/h5-6,9H,7-8H2,1-4H3,(H3,16,17,18);1H
InChIKeyWZZITTOQSZXBRB-UHFFFAOYSA-N
MW475.78 g/mol
LogP2.91
Rot. Bonds5

About 2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide

2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111812177) has the molecular formula C14H23ClIN3O3S and a molecular weight of 475.78 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111812177
Molecular FormulaC14H23ClIN3O3S
Molecular Weight475.78 g/mol
Exact Mass475.02
IUPAC Name2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCS(=O)(=O)C(C)(C)C)cc1Cl.I
InChIInChI=1S/C14H22ClN3O3S.HI/c1-14(2,3)22(19,20)8-7-17-13(16)18-10-5-6-12(21-4)11(15)9-10;/h5-6,9H,7-8H2,1-4H3,(H3,16,17,18);1H
InChIKeyWZZITTOQSZXBRB-UHFFFAOYSA-N
XLogP2.91
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.78
LogP ≤ 52.91
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111806611
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
CID 111804941
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
CID 111123503
1-(3-chloro-4-methoxyphenyl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111066425
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (CID 111812177) is 2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCS(=O)(=O)C(C)(C)C)cc1Cl.I.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is WZZITTOQSZXBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3S.HI/c1-14(2,3)22(19,20)8-7-17-13(16)18-10-5-6-12(21-4)11(15)9-10;/h5-6,9H,7-8H2,1-4H3,(H3,16,17,18);1H.
What are the key properties of 2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 475.78 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111812177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).