N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide

C19H32IN5O3S — CID 110043122

IUPACN,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C19H31N5O3S.HI/c1-18(2)13-24(19(18,3)4)17(22-12-16(25)23(5)6)21-11-14-7-9-15(10-8-14)28(20,26)27;/h7-10H,11-13H2,1-6H3,(H,21,22)(H2,20,26,27);1H
InChIKeyROGIAOGNRUOQTB-UHFFFAOYSA-N
MW537.47 g/mol
LogP1.61
Rot. Bonds5

About N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 110043122) has the molecular formula C19H32IN5O3S and a molecular weight of 537.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID110043122
Molecular FormulaC19H32IN5O3S
Molecular Weight537.47 g/mol
Exact Mass537.13
IUPAC NameN,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C19H31N5O3S.HI/c1-18(2)13-24(19(18,3)4)17(22-12-16(25)23(5)6)21-11-14-7-9-15(10-8-14)28(20,26)27;/h7-10H,11-13H2,1-6H3,(H,21,22)(H2,20,26,27);1H
InChIKeyROGIAOGNRUOQTB-UHFFFAOYSA-N
XLogP1.61
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.47
LogP ≤ 51.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N-benzyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110043101
N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111421540
N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-[(4-sulfamoylphenyl)methyl]azetidine-1-carboximidamide
CID 110057162
2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042479
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110978838
2-[[N-(2-methoxyethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941873
N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111365968
N,N-dimethyl-2-[[N-pentyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111129287
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110978839
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111346205
2-[[N'-[(4-chlorophenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131452
2-[[N-hexyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111161313

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide (CID 110043122) is N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is ROGIAOGNRUOQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3S.HI/c1-18(2)13-24(19(18,3)4)17(22-12-16(25)23(5)6)21-11-14-7-9-15(10-8-14)28(20,26)27;/h7-10H,11-13H2,1-6H3,(H,21,22)(H2,20,26,27);1H.
What are the key properties of N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 537.47 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 110043122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).