1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C17H22IN5O4S — CID 111085250

IUPAC1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.I
InChIInChI=1S/C17H21N5O4S.HI/c1-2-13-6-8-14(9-7-13)21-17(18)19-10-11-20-27(25,26)16-5-3-4-15(12-16)22(23)24;/h3-9,12,20H,2,10-11H2,1H3,(H3,18,19,21);1H
InChIKeyBYEMZDFWKMRTCC-UHFFFAOYSA-N
MW519.37 g/mol
LogP2.48
Rot. Bonds8

About 1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111085250) has the molecular formula C17H22IN5O4S and a molecular weight of 519.37 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
PubChem CID111085250
Molecular FormulaC17H22IN5O4S
Molecular Weight519.37 g/mol
Exact Mass519.04
IUPAC Name1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.I
InChIInChI=1S/C17H21N5O4S.HI/c1-2-13-6-8-14(9-7-13)21-17(18)19-10-11-20-27(25,26)16-5-3-4-15(12-16)22(23)24;/h3-9,12,20H,2,10-11H2,1H3,(H3,18,19,21);1H
InChIKeyBYEMZDFWKMRTCC-UHFFFAOYSA-N
XLogP2.48
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.37
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111085241
1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111811681
1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134532
4-methyl-N'-[2-[(3-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 110920557
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-phenylguanidine;hydroiodide
CID 110917114
1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111001011
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111395193
1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110957515
1-ethyl-3-(2-methylcyclopropyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111961266
1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034291
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111247241

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111085250) is 1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The InChIKey is BYEMZDFWKMRTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S.HI/c1-2-13-6-8-14(9-7-13)21-17(18)19-10-11-20-27(25,26)16-5-3-4-15(12-16)22(23)24;/h3-9,12,20H,2,10-11H2,1H3,(H3,18,19,21);1H.
What are the key properties of 1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 519.37 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111085250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).