2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide

C20H27ClIN3O3S — CID 111806611

IUPAC2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1Cl.I
InChIInChI=1S/C20H26ClN3O3S.HI/c1-20(2,3)14-5-8-16(9-6-14)28(25,26)12-11-23-19(22)24-15-7-10-18(27-4)17(21)13-15;/h5-10,13H,11-12H2,1-4H3,(H3,22,23,24);1H
InChIKeyMZRKHHCOKCGSBC-UHFFFAOYSA-N
MW551.88 g/mol
LogP4.46
Rot. Bonds6

About 2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide

2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111806611) has the molecular formula C20H27ClIN3O3S and a molecular weight of 551.88 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111806611
Molecular FormulaC20H27ClIN3O3S
Molecular Weight551.88 g/mol
Exact Mass551.05
IUPAC Name2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1Cl.I
InChIInChI=1S/C20H26ClN3O3S.HI/c1-20(2,3)14-5-8-16(9-6-14)28(25,26)12-11-23-19(22)24-15-7-10-18(27-4)17(21)13-15;/h5-10,13H,11-12H2,1-4H3,(H3,22,23,24);1H
InChIKeyMZRKHHCOKCGSBC-UHFFFAOYSA-N
XLogP4.46
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.88
LogP ≤ 54.46
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-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111812177
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-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042989
1-(3-chloro-4-methoxyphenyl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111066425
2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111807871

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (CID 111806611) is 2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1Cl.I.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is MZRKHHCOKCGSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S.HI/c1-20(2,3)14-5-8-16(9-6-14)28(25,26)12-11-23-19(22)24-15-7-10-18(27-4)17(21)13-15;/h5-10,13H,11-12H2,1-4H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 551.88 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111806611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).