N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C19H31IN4O2S — CID 111733388

IUPACN-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1S(=O)(=O)N(C)C)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-20-18(23-13-12-19(15-23)10-6-7-11-19)21-14-16-8-4-5-9-17(16)26(24,25)22(2)3;/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,20,21);1H
InChIKeyOQEIFFWXPFKQRM-UHFFFAOYSA-N
MW506.45 g/mol
LogP2.90
Rot. Bonds4

About N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 111733388) has the molecular formula C19H31IN4O2S and a molecular weight of 506.45 g/mol. Its IUPAC name is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID111733388
Molecular FormulaC19H31IN4O2S
Molecular Weight506.45 g/mol
Exact Mass506.12
IUPAC NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1S(=O)(=O)N(C)C)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-20-18(23-13-12-19(15-23)10-6-7-11-19)21-14-16-8-4-5-9-17(16)26(24,25)22(2)3;/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,20,21);1H
InChIKeyOQEIFFWXPFKQRM-UHFFFAOYSA-N
XLogP2.90
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2-(dimethylsulfamoyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739639
N'-methyl-N-[(2-nitrophenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733583
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186046
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205312
4-(2-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111177782
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425927
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133712
N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738282
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733218
N'-methyl-N-[(4-sulfamoylphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732826
4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111733382

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 111733388) is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1S(=O)(=O)N(C)C)N1CCC2(CCCC2)C1.I.
What is the InChIKey of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is OQEIFFWXPFKQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S.HI/c1-20-18(23-13-12-19(15-23)10-6-7-11-19)21-14-16-8-4-5-9-17(16)26(24,25)22(2)3;/h4-5,8-9H,6-7,10-15H2,1-3H3,(H,20,21);1H.
What are the key properties of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111733388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).