2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

C18H32IN3O2S — CID 111204507

IUPAC2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NC(C)CCC(C)C.I
InChIInChI=1S/C18H31N3O2S.HI/c1-5-19-18(21-16(4)12-11-15(2)3)20-13-14-24(22,23)17-9-7-6-8-10-17;/h6-10,15-16H,5,11-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyNGUCXJWRCDXXHB-UHFFFAOYSA-N
MW481.44 g/mol
LogP3.46
Rot. Bonds9

About 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (PubChem CID 111204507) has the molecular formula C18H32IN3O2S and a molecular weight of 481.44 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
PubChem CID111204507
Molecular FormulaC18H32IN3O2S
Molecular Weight481.44 g/mol
Exact Mass481.13
IUPAC Name2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NC(C)CCC(C)C.I
InChIInChI=1S/C18H31N3O2S.HI/c1-5-19-18(21-16(4)12-11-15(2)3)20-13-14-24(22,23)17-9-7-6-8-10-17;/h6-10,15-16H,5,11-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyNGUCXJWRCDXXHB-UHFFFAOYSA-N
XLogP3.46
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.46
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-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921983
2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine
CID 111298445
N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928242
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111761605
2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide
CID 111117604
2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine
CID 111117605
2-[2-(benzenesulfonyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111065155
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136921756
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 110977743
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (CID 111204507) is 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)c1ccccc1)NC(C)CCC(C)C.I.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The InChIKey is NGUCXJWRCDXXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S.HI/c1-5-19-18(21-16(4)12-11-15(2)3)20-13-14-24(22,23)17-9-7-6-8-10-17;/h6-10,15-16H,5,11-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide has a molecular weight of 481.44 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111204507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).