1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide

C16H28ClIN4O2S — CID 111785840

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C16H27ClN4O2S.HI/c1-5-18-15(20-12-16(2,3)21-24(4,22)23)19-10-9-13-7-6-8-14(17)11-13;/h6-8,11,21H,5,9-10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyGYPAUGCXKWEODA-UHFFFAOYSA-N
MW502.85 g/mol
LogP2.38
Rot. Bonds8

About 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111785840) has the molecular formula C16H28ClIN4O2S and a molecular weight of 502.85 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111785840
Molecular FormulaC16H28ClIN4O2S
Molecular Weight502.85 g/mol
Exact Mass502.07
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C16H27ClN4O2S.HI/c1-5-18-15(20-12-16(2,3)21-24(4,22)23)19-10-9-13-7-6-8-14(17)11-13;/h6-8,11,21H,5,9-10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyGYPAUGCXKWEODA-UHFFFAOYSA-N
XLogP2.38
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.85
LogP ≤ 52.38
H-Bond Donors ≤ 53
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-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111783210
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781443
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111786233
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111782044
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111176396
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111786275
1-tert-butyl-2-[2-(3-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110966543
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833508
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111838936
2-[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111358334
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111838916

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide (CID 111785840) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is GYPAUGCXKWEODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O2S.HI/c1-5-18-15(20-12-16(2,3)21-24(4,22)23)19-10-9-13-7-6-8-14(17)11-13;/h6-8,11,21H,5,9-10,12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 502.85 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111785840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).