1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

C13H22IN3O2S — CID 111065089

IUPAC1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-11(2)10-16-13(14)15-8-9-19(17,18)12-6-4-3-5-7-12;/h3-7,11H,8-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyKREGXHZNWQMMRB-UHFFFAOYSA-N
MW411.31 g/mol
LogP1.64
Rot. Bonds6

About 1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111065089) has the molecular formula C13H22IN3O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111065089
Molecular FormulaC13H22IN3O2S
Molecular Weight411.31 g/mol
Exact Mass411.05
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-11(2)10-16-13(14)15-8-9-19(17,18)12-6-4-3-5-7-12;/h3-7,11H,8-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyKREGXHZNWQMMRB-UHFFFAOYSA-N
XLogP1.64
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(benzenesulfonyl)ethyl]-2-propylguanidine
CID 111065086
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111065129
N-[2-(benzenesulfonyl)ethyl]-2-methylpropanamide
CID 21034169
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715760
2-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111043273
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111091360
1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085352
1-(3-methylbutyl)-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030275
1-[2-(4-bromophenyl)sulfonylethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111761911
1-[3-(N-ethylanilino)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111035148
2-[2-(benzenesulfonyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111065155

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111065089) is 1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is CC(C)C/N=C(\N)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is KREGXHZNWQMMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S.HI/c1-11(2)10-16-13(14)15-8-9-19(17,18)12-6-4-3-5-7-12;/h3-7,11H,8-10H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 411.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111065089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).