1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine

C16H28N4O3S — CID 111043850

IUPAC1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\N)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H28N4O3S/c1-4-23-11-5-8-18-16(17)19-9-10-20-24(21,22)15-12-13(2)6-7-14(15)3/h6-7,12,20H,4-5,8-11H2,1-3H3,(H3,17,18,19)
InChIKeyLXPAEGGPKMVCGT-UHFFFAOYSA-N
MW356.49 g/mol
LogP0.91
Rot. Bonds10

About 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine (PubChem CID 111043850) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine
PubChem CID111043850
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\N)NCCNS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H28N4O3S/c1-4-23-11-5-8-18-16(17)19-9-10-20-24(21,22)15-12-13(2)6-7-14(15)3/h6-7,12,20H,4-5,8-11H2,1-3H3,(H3,17,18,19)
InChIKeyLXPAEGGPKMVCGT-UHFFFAOYSA-N
XLogP0.91
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.91
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-ethoxypropyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026847
2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031992
2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111043762
N-[3-(2-aminoethoxy)propyl]-2,5-dimethylbenzenesulfonamide
CID 106308141
N-(2,5-dimethylphenyl)sulfonyl-4-ethoxybutanamide
CID 47269188
2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111043857
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400454
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 111390579
2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111079696
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111071289
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine?
The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine (CID 111043850) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine?
The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine is CCOCCC/N=C(\N)NCCNS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine?
The InChIKey is LXPAEGGPKMVCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-4-23-11-5-8-18-16(17)19-9-10-20-24(21,22)15-12-13(2)6-7-14(15)3/h6-7,12,20H,4-5,8-11H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine?
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine has a molecular weight of 356.49 g/mol, XLogP of 0.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 111043850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).