N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide

C20H35N5O3S — CID 111383381

IUPACN-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C20H35N5O3S/c1-8-21-18(23-14-17(26)24-19(2,3)4)22-13-15-11-9-10-12-16(15)29(27,28)25-20(5,6)7/h9-12,25H,8,13-14H2,1-7H3,(H,24,26)(H2,21,22,23)
InChIKeyKOTVWCJWHCEJFK-UHFFFAOYSA-N
MW425.60 g/mol
LogP1.73
Rot. Bonds7

About N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide (PubChem CID 111383381) has the molecular formula C20H35N5O3S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
PubChem CID111383381
Molecular FormulaC20H35N5O3S
Molecular Weight425.60 g/mol
Exact Mass425.25
IUPAC NameN-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C20H35N5O3S/c1-8-21-18(23-14-17(26)24-19(2,3)4)22-13-15-11-9-10-12-16(15)29(27,28)25-20(5,6)7/h9-12,25H,8,13-14H2,1-7H3,(H,24,26)(H2,21,22,23)
InChIKeyKOTVWCJWHCEJFK-UHFFFAOYSA-N
XLogP1.73
TPSA111.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 51.73
H-Bond Donors ≤ 54
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-propylguanidine;hydroiodide
CID 111225774
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980111
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359382
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869459
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264847
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000668
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111004833
N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111382827
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110987933
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222321
N-tert-butyl-2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384871
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111234893

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide (CID 111383381) is N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide is CCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
The InChIKey is KOTVWCJWHCEJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S/c1-8-21-18(23-14-17(26)24-19(2,3)4)22-13-15-11-9-10-12-16(15)29(27,28)25-20(5,6)7/h9-12,25H,8,13-14H2,1-7H3,(H,24,26)(H2,21,22,23).
What are the key properties of N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide has a molecular weight of 425.60 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111383381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).