2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine

C13H21N3O2S — CID 111108985

IUPAC2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCN=C(N)N)cc1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)10-4-6-11(7-5-10)19(17,18)9-8-16-12(14)15/h4-7H,8-9H2,1-3H3,(H4,14,15,16)
InChIKeyKSKCDELNAUOURF-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.03
Rot. Bonds4

About 2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine

2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine (PubChem CID 111108985) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine
PubChem CID111108985
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCN=C(N)N)cc1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)10-4-6-11(7-5-10)19(17,18)9-8-16-12(14)15/h4-7H,8-9H2,1-3H3,(H4,14,15,16)
InChIKeyKSKCDELNAUOURF-UHFFFAOYSA-N
XLogP1.03
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.03
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

N'-[2-(4-tert-butylphenyl)sulfonylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111806625
N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111758742
1-tert-butyl-2-[2-(4-chlorophenyl)sulfonylethyl]guanidine
CID 119118963
2-[2-(4-tert-butylphenyl)sulfonylethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111806611
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64644839
2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine
CID 119164667
1-tert-butyl-4-(iodomethylsulfonyl)benzene
CID 89352568
1-(bromomethylsulfonyl)-4-tert-butylbenzene
CID 66789590
6-(4-tert-butylphenyl)sulfonylhexan-2-ol
CID 106585373
2-[(4-tert-butylphenyl)sulfonylamino]acetamide
CID 9189386
2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid
CID 65443030

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine?
The IUPAC name of 2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine (CID 111108985) is 2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine is CC(C)(C)c1ccc(S(=O)(=O)CCN=C(N)N)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine?
The InChIKey is KSKCDELNAUOURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(2,3)10-4-6-11(7-5-10)19(17,18)9-8-16-12(14)15/h4-7H,8-9H2,1-3H3,(H4,14,15,16).
What are the key properties of 2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine?
2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine has a molecular weight of 283.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine is sourced from PubChem (CID 111108985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).