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

C17H28IN5O3S — CID 111421540

IUPACN,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCCCC1.I
InChIInChI=1S/C17H27N5O3S.HI/c1-21(2)16(23)13-20-17(22-10-4-3-5-11-22)19-12-14-6-8-15(9-7-14)26(18,24)25;/h6-9H,3-5,10-13H2,1-2H3,(H,19,20)(H2,18,24,25);1H
InChIKeyXKBIZFGJPIZGIG-UHFFFAOYSA-N
MW509.41 g/mol
LogP0.97
Rot. Bonds5

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

N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111421540) has the molecular formula C17H28IN5O3S and a molecular weight of 509.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111421540
Molecular FormulaC17H28IN5O3S
Molecular Weight509.41 g/mol
Exact Mass509.10
IUPAC NameN,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCCCC1.I
InChIInChI=1S/C17H27N5O3S.HI/c1-21(2)16(23)13-20-17(22-10-4-3-5-11-22)19-12-14-6-8-15(9-7-14)26(18,24)25;/h6-9H,3-5,10-13H2,1-2H3,(H,19,20)(H2,18,24,25);1H
InChIKeyXKBIZFGJPIZGIG-UHFFFAOYSA-N
XLogP0.97
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 50.97
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

N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
CID 111546449
N,N-dimethyl-2-[[N-[(4-sulfamoylphenyl)methyl]-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 110043122
2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042479
4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962972
2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977358
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
2-[[N-[2-(dimethylamino)-2-oxoethyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119140029
N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111365968
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
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110978839

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide (CID 111421540) is N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCCCC1.I.
What is the InChIKey of N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is XKBIZFGJPIZGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S.HI/c1-21(2)16(23)13-20-17(22-10-4-3-5-11-22)19-12-14-6-8-15(9-7-14)26(18,24)25;/h6-9H,3-5,10-13H2,1-2H3,(H,19,20)(H2,18,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 509.41 g/mol, XLogP of 0.97, 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-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111421540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).