1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

C17H27ClN4O3S — CID 111828177

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCCCO1)NCc1ccccc1Cl
InChIInChI=1S/C17H27ClN4O3S/c1-19-17(21-12-14-6-2-3-8-16(14)18)20-9-11-26(23,24)22-13-15-7-4-5-10-25-15/h2-3,6,8,15,22H,4-5,7,9-13H2,1H3,(H2,19,20,21)
InChIKeyDSJHVFIIJVIZRV-UHFFFAOYSA-N
MW402.95 g/mol
LogP1.49
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (PubChem CID 111828177) has the molecular formula C17H27ClN4O3S and a molecular weight of 402.95 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
PubChem CID111828177
Molecular FormulaC17H27ClN4O3S
Molecular Weight402.95 g/mol
Exact Mass402.15
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCCCO1)NCc1ccccc1Cl
InChIInChI=1S/C17H27ClN4O3S/c1-19-17(21-12-14-6-2-3-8-16(14)18)20-9-11-26(23,24)22-13-15-7-4-5-10-25-15/h2-3,6,8,15,22H,4-5,7,9-13H2,1H3,(H2,19,20,21)
InChIKeyDSJHVFIIJVIZRV-UHFFFAOYSA-N
XLogP1.49
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111828616
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111828096
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111829973
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785851
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828779
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830458
2-amino-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-phenylacetamide
CID 119323946
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827846
3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111883134
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111265531
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831276

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (CID 111828177) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is C/N=C(\NCCS(=O)(=O)NCC1CCCCO1)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The InChIKey is DSJHVFIIJVIZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O3S/c1-19-17(21-12-14-6-2-3-8-16(14)18)20-9-11-26(23,24)22-13-15-7-4-5-10-25-15/h2-3,6,8,15,22H,4-5,7,9-13H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine has a molecular weight of 402.95 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is sourced from PubChem (CID 111828177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).