2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C22H27N5O3S — CID 111551902

IUPAC2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H27N5O3S/c1-4-23-22(24-14-17-10-12-20(13-11-17)31(28,29)27(2)3)25-15-19-16-30-21(26-19)18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyNSKSYRHHSWDSAJ-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.85
Rot. Bonds8

About 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111551902) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111551902
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H27N5O3S/c1-4-23-22(24-14-17-10-12-20(13-11-17)31(28,29)27(2)3)25-15-19-16-30-21(26-19)18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyNSKSYRHHSWDSAJ-UHFFFAOYSA-N
XLogP2.85
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111552024
N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111552871
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359949
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590830
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553471
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
CID 109428843
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111553550
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981017
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535016
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552283
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111551902) is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is NSKSYRHHSWDSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-4-23-22(24-14-17-10-12-20(13-11-17)31(28,29)27(2)3)25-15-19-16-30-21(26-19)18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 441.56 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111551902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).