2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine

C16H28N4O2S — CID 111043762

IUPAC2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
SMILESCCCCCC/N=C(\N)NCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H28N4O2S/c1-3-4-5-6-11-18-16(17)19-12-13-20-23(21,22)15-9-7-14(2)8-10-15/h7-10,20H,3-6,11-13H2,1-2H3,(H3,17,18,19)
InChIKeyBSJXQEYCPKGDDS-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.76
Rot. Bonds10

About 2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine

2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111043762) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

Compound Name2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
PubChem CID111043762
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
SMILESCCCCCC/N=C(\N)NCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H28N4O2S/c1-3-4-5-6-11-18-16(17)19-12-13-20-23(21,22)15-9-7-14(2)8-10-15/h7-10,20H,3-6,11-13H2,1-2H3,(H3,17,18,19)
InChIKeyBSJXQEYCPKGDDS-UHFFFAOYSA-N
XLogP1.76
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-hexylguanidine
CID 111043972
2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111150634
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024273
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024272
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043801
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine
CID 111043850
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
2-hexyl-1-(2-methylsulfonylethyl)guanidine
CID 111063406
1,1-diethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111043760
1-butyl-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111158410
methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium
CID 58132126

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The IUPAC name of 2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine (CID 111043762) is 2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine.
What is the SMILES notation for 2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The canonical SMILES for 2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine is CCCCCC/N=C(\N)NCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The InChIKey is BSJXQEYCPKGDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-3-4-5-6-11-18-16(17)19-12-13-20-23(21,22)15-9-7-14(2)8-10-15/h7-10,20H,3-6,11-13H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 340.49 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111043762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).