2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine

C14H23N3O2S — CID 111100417

IUPAC2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
SMILESCCS(=O)(=O)CC/N=C(\N)Nc1cccc(C(C)C)c1
InChIInChI=1S/C14H23N3O2S/c1-4-20(18,19)9-8-16-14(15)17-13-7-5-6-12(10-13)11(2)3/h5-7,10-11H,4,8-9H2,1-3H3,(H3,15,16,17)
InChIKeyYZUQXYFDVJKIIF-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.97
Rot. Bonds6

About 2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine

2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111100417) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111100417
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
SMILESCCS(=O)(=O)CC/N=C(\N)Nc1cccc(C(C)C)c1
InChIInChI=1S/C14H23N3O2S/c1-4-20(18,19)9-8-16-14(15)17-13-7-5-6-12(10-13)11(2)3/h5-7,10-11H,4,8-9H2,1-3H3,(H3,15,16,17)
InChIKeyYZUQXYFDVJKIIF-UHFFFAOYSA-N
XLogP1.97
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.97
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-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
2-[3-(benzenesulfonyl)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085346
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111025644
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111811440
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111043793
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256
2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111804987
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 110033056

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine (CID 111100417) is 2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine is CCS(=O)(=O)CC/N=C(\N)Nc1cccc(C(C)C)c1.
What is the InChIKey of 2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is YZUQXYFDVJKIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-20(18,19)9-8-16-14(15)17-13-7-5-6-12(10-13)11(2)3/h5-7,10-11H,4,8-9H2,1-3H3,(H3,15,16,17).
What are the key properties of 2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine?
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 297.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111100417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).