1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

C16H26N4O2S2 — CID 111557554

IUPAC1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCNS(C)(=O)=O
InChIInChI=1S/C16H26N4O2S2/c1-3-17-15(18-11-12-20-24(2,21)22)19-13-16(9-10-16)23-14-7-5-4-6-8-14/h4-8,20H,3,9-13H2,1-2H3,(H2,17,18,19)
InChIKeyWXYNEXVBQRHPJL-UHFFFAOYSA-N
MW370.54 g/mol
LogP1.42
Rot. Bonds9

About 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (PubChem CID 111557554) has the molecular formula C16H26N4O2S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
PubChem CID111557554
Molecular FormulaC16H26N4O2S2
Molecular Weight370.54 g/mol
Exact Mass370.15
IUPAC Name1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCNS(C)(=O)=O
InChIInChI=1S/C16H26N4O2S2/c1-3-17-15(18-11-12-20-24(2,21)22)19-13-16(9-10-16)23-14-7-5-4-6-8-14/h4-8,20H,3,9-13H2,1-2H3,(H2,17,18,19)
InChIKeyWXYNEXVBQRHPJL-UHFFFAOYSA-N
XLogP1.42
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 51.42
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-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557819
methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate
CID 111557232
1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111557110
methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111557231
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557444
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557443
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557223
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677157
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557098
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111356789
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855818
1-[3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111557433

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (CID 111557554) is 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is CCN/C(=N\CC1(Sc2ccccc2)CC1)NCCNS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The InChIKey is WXYNEXVBQRHPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S2/c1-3-17-15(18-11-12-20-24(2,21)22)19-13-16(9-10-16)23-14-7-5-4-6-8-14/h4-8,20H,3,9-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine has a molecular weight of 370.54 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111557554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).