5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide

C20H26N6O3S — CID 138581050

IUPAC5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide
SMILESC=Nn1c(-c2cc(S(=O)(=O)NC34CCC(O)(CC3)C4)ccc2C)cnc1/C(N)=N/C
InChIInChI=1S/C20H26N6O3S/c1-13-4-5-14(30(28,29)25-19-6-8-20(27,12-19)9-7-19)10-15(13)16-11-24-18(17(21)22-2)26(16)23-3/h4-5,10-11,25,27H,3,6-9,12H2,1-2H3,(H2,21,22)
InChIKeyZFNLBBJOYMRTOH-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.38
Rot. Bonds6

About 5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide

5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide (PubChem CID 138581050) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide.

Molecular Properties

Compound Name5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide
PubChem CID138581050
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide
SMILESC=Nn1c(-c2cc(S(=O)(=O)NC34CCC(O)(CC3)C4)ccc2C)cnc1/C(N)=N/C
InChIInChI=1S/C20H26N6O3S/c1-13-4-5-14(30(28,29)25-19-6-8-20(27,12-19)9-7-19)10-15(13)16-11-24-18(17(21)22-2)26(16)23-3/h4-5,10-11,25,27H,3,6-9,12H2,1-2H3,(H2,21,22)
InChIKeyZFNLBBJOYMRTOH-UHFFFAOYSA-N
XLogP1.38
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 164607375
3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 140831773
[4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
CID 174242958
3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 154700435
3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide
CID 134166359
2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate
CID 155210381
[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate
CID 142611466
N-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]acetamide;2,2,2-trifluoroacetic acid
CID 155210391
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide
CID 164607355
3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-N-[3-(imidazol-1-ylmethyl)-1-bicyclo[1.1.1]pentanyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162328826
3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 164607362
3-[5-amino-6-(1,3-oxazol-2-yl)pyrazin-2-yl]-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 164607366

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide?
The IUPAC name of 5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide (CID 138581050) is 5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide.
What is the SMILES notation for 5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide?
The canonical SMILES for 5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide is C=Nn1c(-c2cc(S(=O)(=O)NC34CCC(O)(CC3)C4)ccc2C)cnc1/C(N)=N/C.
What is the InChIKey of 5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide?
The InChIKey is ZFNLBBJOYMRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-13-4-5-14(30(28,29)25-19-6-8-20(27,12-19)9-7-19)10-15(13)16-11-24-18(17(21)22-2)26(16)23-3/h4-5,10-11,25,27H,3,6-9,12H2,1-2H3,(H2,21,22).
What are the key properties of 5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide?
5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide has a molecular weight of 430.53 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-hydroxy-1-bicyclo[2.2.1]heptanyl)sulfamoyl]-2-methylphenyl]-N'-methyl-1-(methylideneamino)imidazole-2-carboximidamide is sourced from PubChem (CID 138581050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).