1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine

C16H27ClN4O2S2 — CID 111786233

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN4O2S2/c1-5-18-15(20-12-16(2,3)21-25(4,22)23)19-10-11-24-14-8-6-13(17)7-9-14/h6-9,21H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyJHIBXGZMCWVCPH-UHFFFAOYSA-N
MW407.01 g/mol
LogP2.32
Rot. Bonds9

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine (PubChem CID 111786233) has the molecular formula C16H27ClN4O2S2 and a molecular weight of 407.01 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
PubChem CID111786233
Molecular FormulaC16H27ClN4O2S2
Molecular Weight407.01 g/mol
Exact Mass406.13
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN4O2S2/c1-5-18-15(20-12-16(2,3)21-25(4,22)23)19-10-11-24-14-8-6-13(17)7-9-14/h6-9,21H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyJHIBXGZMCWVCPH-UHFFFAOYSA-N
XLogP2.32
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.01
LogP ≤ 52.32
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'}

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Related Compounds

1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111786275
1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634906
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111784140
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111372383
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111371766
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111372333
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111785840
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111372251
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781443
3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111372132
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111782044
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111372373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine (CID 111786233) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine is CCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine?
The InChIKey is JHIBXGZMCWVCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O2S2/c1-5-18-15(20-12-16(2,3)21-25(4,22)23)19-10-11-24-14-8-6-13(17)7-9-14/h6-9,21H,5,10-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine has a molecular weight of 407.01 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine is sourced from PubChem (CID 111786233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).