1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C17H25IN4O2S2 — CID 111703727

IUPAC1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C17H24N4O2S2.HI/c1-14(15-8-11-24-13-15)12-20-17(18-2)19-9-10-21-25(22,23)16-6-4-3-5-7-16;/h3-8,11,13-14,21H,9-10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyQJKXOIGIKCGSPP-UHFFFAOYSA-N
MW508.45 g/mol
LogP2.61
Rot. Bonds8

About 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703727) has the molecular formula C17H25IN4O2S2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703727
Molecular FormulaC17H25IN4O2S2
Molecular Weight508.45 g/mol
Exact Mass508.05
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C17H24N4O2S2.HI/c1-14(15-8-11-24-13-15)12-20-17(18-2)19-9-10-21-25(22,23)16-6-4-3-5-7-16;/h3-8,11,13-14,21H,9-10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyQJKXOIGIKCGSPP-UHFFFAOYSA-N
XLogP2.61
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 52.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702995
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702765
1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111891442
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111704679
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704496
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703444
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylpropyl)guanidine
CID 111342455
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703054
3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111703364
methyl 7-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703909

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703727) is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1ccccc1)NCC(C)c1ccsc1.I.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is QJKXOIGIKCGSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2.HI/c1-14(15-8-11-24-13-15)12-20-17(18-2)19-9-10-21-25(22,23)16-6-4-3-5-7-16;/h3-8,11,13-14,21H,9-10,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).