N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide

C21H30N4O3S — CID 110057162

IUPACN-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide
SMILESCC1(C)CN(/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)C1(C)C
InChIInChI=1S/C21H30N4O3S/c1-20(2)15-25(21(20,3)4)19(23-12-11-17-6-5-13-28-17)24-14-16-7-9-18(10-8-16)29(22,26)27/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,24)(H2,22,26,27)
InChIKeyRVRMNPQTQAUDHB-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.74
Rot. Bonds6

About N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide

N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide (PubChem CID 110057162) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide
PubChem CID110057162
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide
SMILESCC1(C)CN(/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)C1(C)C
InChIInChI=1S/C21H30N4O3S/c1-20(2)15-25(21(20,3)4)19(23-12-11-17-6-5-13-28-17)24-14-16-7-9-18(10-8-16)29(22,26)27/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,24)(H2,22,26,27)
InChIKeyRVRMNPQTQAUDHB-UHFFFAOYSA-N
XLogP2.74
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963572
N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 110057091
N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 110043122
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111343623
1-[2-(furan-2-yl)ethyl]-3-[(2-methyloxolan-2-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 110058488
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111248842
N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-(2-morpholin-4-ylethyl)azetidine-1-carboximidamide
CID 110057178
1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110059641
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111233478
N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-(oxolan-3-ylmethyl)azetidine-1-carboximidamide
CID 110057168
1-[2-(furan-2-yl)ethyl]-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111610871
1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-ylcyclohexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110060095

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide (CID 110057162) is N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide is CC1(C)CN(/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)C1(C)C.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide?
The InChIKey is RVRMNPQTQAUDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-20(2)15-25(21(20,3)4)19(23-12-11-17-6-5-13-28-17)24-14-16-7-9-18(10-8-16)29(22,26)27/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,24)(H2,22,26,27).
What are the key properties of N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide?
N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide has a molecular weight of 418.56 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide is sourced from PubChem (CID 110057162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).