1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide

C16H29IN4O2S2 — CID 111626859

IUPAC1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCNS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C16H28N4O2S2.HI/c1-3-17-16(18-11-7-8-14-23-2)19-12-13-20-24(21,22)15-9-5-4-6-10-15;/h4-6,9-10,20H,3,7-8,11-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyFZACJEZPDUODCI-UHFFFAOYSA-N
MW500.47 g/mol
LogP2.28
Rot. Bonds11

About 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111626859) has the molecular formula C16H29IN4O2S2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111626859
Molecular FormulaC16H29IN4O2S2
Molecular Weight500.47 g/mol
Exact Mass500.08
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCNS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C16H28N4O2S2.HI/c1-3-17-16(18-11-7-8-14-23-2)19-12-13-20-24(21,22)15-9-5-4-6-10-15;/h4-6,9-10,20H,3,7-8,11-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyFZACJEZPDUODCI-UHFFFAOYSA-N
XLogP2.28
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 52.28
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-ethyl-2-(4-methylsulfanylbutyl)-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111626343
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199208
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 110977743
2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111150634
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111635344
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111628813
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111627825
1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111769514
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111629167
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968748

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111626859) is 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCCSC)NCCNS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is FZACJEZPDUODCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S2.HI/c1-3-17-16(18-11-7-8-14-23-2)19-12-13-20-24(21,22)15-9-5-4-6-10-15;/h4-6,9-10,20H,3,7-8,11-14H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111626859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).