2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

C19H32N4O3S — CID 111138783

IUPAC2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCC1CCCO1
InChIInChI=1S/C19H32N4O3S/c1-5-20-18(22-14-16-10-8-12-26-16)21-13-15-9-6-7-11-17(15)27(24,25)23-19(2,3)4/h6-7,9,11,16,23H,5,8,10,12-14H2,1-4H3,(H2,20,21,22)
InChIKeyFSHCXDMJGUCLLU-UHFFFAOYSA-N
MW396.56 g/mol
LogP2.00
Rot. Bonds7

About 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111138783) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111138783
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCC1CCCO1
InChIInChI=1S/C19H32N4O3S/c1-5-20-18(22-14-16-10-8-12-26-16)21-13-15-9-6-7-11-17(15)27(24,25)23-19(2,3)4/h6-7,9,11,16,23H,5,8,10,12-14H2,1-4H3,(H2,20,21,22)
InChIKeyFSHCXDMJGUCLLU-UHFFFAOYSA-N
XLogP2.00
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.00
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-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869459
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine
CID 111949747
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110987933
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359382
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225774
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139972
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980111
N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111383381
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264847
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222321

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111138783) is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCC1CCCO1.
What is the InChIKey of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is FSHCXDMJGUCLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-5-20-18(22-14-16-10-8-12-26-16)21-13-15-9-6-7-11-17(15)27(24,25)23-19(2,3)4/h6-7,9,11,16,23H,5,8,10,12-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 396.56 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111138783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).