N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C18H23IN4O2S — CID 110946623

IUPACN'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(S(N)(=O)=O)c1)N1CCc2ccccc2C1.I
InChIInChI=1S/C18H22N4O2S.HI/c1-20-18(22-10-9-15-6-2-3-7-16(15)13-22)21-12-14-5-4-8-17(11-14)25(19,23)24;/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H2,19,23,24);1H
InChIKeyKDYSEYIKYOZWMF-UHFFFAOYSA-N
MW486.38 g/mol
LogP2.09
Rot. Bonds3

About N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110946623) has the molecular formula C18H23IN4O2S and a molecular weight of 486.38 g/mol. Its IUPAC name is N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID110946623
Molecular FormulaC18H23IN4O2S
Molecular Weight486.38 g/mol
Exact Mass486.06
IUPAC NameN'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(S(N)(=O)=O)c1)N1CCc2ccccc2C1.I
InChIInChI=1S/C18H22N4O2S.HI/c1-20-18(22-10-9-15-6-2-3-7-16(15)13-22)21-12-14-5-4-8-17(11-14)25(19,23)24;/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H2,19,23,24);1H
InChIKeyKDYSEYIKYOZWMF-UHFFFAOYSA-N
XLogP2.09
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
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'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946624
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 110947378
N',4-dimethyl-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 111210601
4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133200
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 110946894
3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110946606
N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946751
N-benzyl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110354899
4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 110947594
N-[(4-cyanophenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946458
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947675
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946494

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110946623) is N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(S(N)(=O)=O)c1)N1CCc2ccccc2C1.I.
What is the InChIKey of N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is KDYSEYIKYOZWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.HI/c1-20-18(22-10-9-15-6-2-3-7-16(15)13-22)21-12-14-5-4-8-17(11-14)25(19,23)24;/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H2,19,23,24);1H.
What are the key properties of N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 486.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110946623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).