N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide

C19H20F3N7O2S — CID 148697075

IUPACN'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILESNCCC/N=C(\N)c1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2=NCN=N2)cc1
InChIInChI=1S/C19H20F3N7O2S/c20-19(21,22)14-7-6-13(15(16(14)32(25,30)31)18-27-10-28-29-18)11-2-4-12(5-3-11)17(24)26-9-1-8-23/h2-7H,1,8-10,23H2,(H2,24,26)(H2,25,30,31)
InChIKeyNUQFUFURCHCBOQ-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.24
Rot. Bonds7

About N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide

N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide (PubChem CID 148697075) has the molecular formula C19H20F3N7O2S and a molecular weight of 467.48 g/mol. Its IUPAC name is N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide
PubChem CID148697075
Molecular FormulaC19H20F3N7O2S
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC NameN'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILESNCCC/N=C(\N)c1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2=NCN=N2)cc1
InChIInChI=1S/C19H20F3N7O2S/c20-19(21,22)14-7-6-13(15(16(14)32(25,30)31)18-27-10-28-29-18)11-2-4-12(5-3-11)17(24)26-9-1-8-23/h2-7H,1,8-10,23H2,(H2,24,26)(H2,25,30,31)
InChIKeyNUQFUFURCHCBOQ-UHFFFAOYSA-N
XLogP2.24
TPSA161.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 161340472
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266006
3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266386
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265996
3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266462
1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159563490
3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 122687759
3-[4-[1-(3-aminocyclobutyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266049
3-(4-amino-2-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 130237841
1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 158764818
3-(2-amino-1,3-benzothiazol-6-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266297

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide?
The IUPAC name of N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide (CID 148697075) is N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide.
What is the SMILES notation for N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide?
The canonical SMILES for N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide is NCCC/N=C(\N)c1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2=NCN=N2)cc1.
What is the InChIKey of N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide?
The InChIKey is NUQFUFURCHCBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O2S/c20-19(21,22)14-7-6-13(15(16(14)32(25,30)31)18-27-10-28-29-18)11-2-4-12(5-3-11)17(24)26-9-1-8-23/h2-7H,1,8-10,23H2,(H2,24,26)(H2,25,30,31).
What are the key properties of N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide?
N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide has a molecular weight of 467.48 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 148697075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).