2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine

C15H26N4O3S — CID 111093527

IUPAC2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCCS(=O)(=O)NCCC/N=C(\N)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C15H26N4O3S/c1-4-23(20,21)18-11-5-10-17-15(16)19-13-6-8-14(9-7-13)22-12(2)3/h6-9,12,18H,4-5,10-11H2,1-3H3,(H3,16,17,19)
InChIKeyYIPGRSYLQRBSMU-UHFFFAOYSA-N
MW342.47 g/mol
LogP1.53
Rot. Bonds9

About 2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111093527) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111093527
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCCS(=O)(=O)NCCC/N=C(\N)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C15H26N4O3S/c1-4-23(20,21)18-11-5-10-17-15(16)19-13-6-8-14(9-7-13)22-12(2)3/h6-9,12,18H,4-5,10-11H2,1-3H3,(H3,16,17,19)
InChIKeyYIPGRSYLQRBSMU-UHFFFAOYSA-N
XLogP1.53
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111093452
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[3-(2-hydroxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 110018624
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093467
2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111815160
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093466
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111095030
2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111060405
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111035049

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111093527) is 2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine is CCS(=O)(=O)NCCC/N=C(\N)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is YIPGRSYLQRBSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-4-23(20,21)18-11-5-10-17-15(16)19-13-6-8-14(9-7-13)22-12(2)3/h6-9,12,18H,4-5,10-11H2,1-3H3,(H3,16,17,19).
What are the key properties of 2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 342.47 g/mol, XLogP of 1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111093527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).