2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine

C23H32N4O3S — CID 111949747

IUPAC2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H32N4O3S/c1-5-24-22(26-16-19-14-17-10-6-8-12-20(17)30-19)25-15-18-11-7-9-13-21(18)31(28,29)27-23(2,3)4/h6-13,19,27H,5,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyOILVUUZEBHLADY-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.82
Rot. Bonds7

About 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine

2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine (PubChem CID 111949747) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine
PubChem CID111949747
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H32N4O3S/c1-5-24-22(26-16-19-14-17-10-6-8-12-20(17)30-19)25-15-18-11-7-9-13-21(18)31(28,29)27-23(2,3)4/h6-13,19,27H,5,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyOILVUUZEBHLADY-UHFFFAOYSA-N
XLogP2.82
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.82
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-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138783
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869459
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215961
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111950101
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359382
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111949926
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225774
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110987933
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980111
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000668
4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873801
N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111383381

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine?
The IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine (CID 111949747) is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine?
The canonical SMILES for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine is CCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCC1Cc2ccccc2O1.
What is the InChIKey of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine?
The InChIKey is OILVUUZEBHLADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-5-24-22(26-16-19-14-17-10-6-8-12-20(17)30-19)25-15-18-11-7-9-13-21(18)31(28,29)27-23(2,3)4/h6-13,19,27H,5,14-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine?
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine has a molecular weight of 444.60 g/mol, XLogP of 2.82, 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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111949747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).