N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide

C18H19F3N8O2S — CID 122697510

IUPACN'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILESN/C(=N\C1CNC1)c1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2N=NNN2)cc1
InChIInChI=1S/C18H19F3N8O2S/c19-18(20,21)13-6-5-12(14(15(13)32(23,30)31)17-26-28-29-27-17)9-1-3-10(4-2-9)16(22)25-11-7-24-8-11/h1-6,11,17,24H,7-8H2,(H2,22,25)(H,26,29)(H,27,28)(H2,23,30,31)
InChIKeyOUQUXSRZWAQDBC-UHFFFAOYSA-N
MW468.47 g/mol
LogP1.17
Rot. Bonds5

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

N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide (PubChem CID 122697510) has the molecular formula C18H19F3N8O2S and a molecular weight of 468.47 g/mol. Its IUPAC name is N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide
PubChem CID122697510
Molecular FormulaC18H19F3N8O2S
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC NameN'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide
SMILESN/C(=N\C1CNC1)c1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2N=NNN2)cc1
InChIInChI=1S/C18H19F3N8O2S/c19-18(20,21)13-6-5-12(14(15(13)32(23,30)31)17-26-28-29-27-17)9-1-3-10(4-2-9)16(22)25-11-7-24-8-11/h1-6,11,17,24H,7-8H2,(H2,22,25)(H,26,29)(H,27,28)(H2,23,30,31)
InChIKeyOUQUXSRZWAQDBC-UHFFFAOYSA-N
XLogP1.17
TPSA159.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823713
3-[4-(2-aminoethyl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823680
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823769
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266006
N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 148697075
3-[4-(1-pyrrolidin-3-ylpiperidin-4-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823757
3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266386
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265996
3-[4-[1-(2-aminocyclopentyl)piperidin-4-yl]phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823759
3-[3-(4-hydroxypiperidin-1-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823714
N'-[5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzenecarboximidamide
CID 89035968

Frequently Asked Questions

What is the IUPAC name of N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide?
The IUPAC name of N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide (CID 122697510) is N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide.
What is the SMILES notation for N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide?
The canonical SMILES for N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide is N/C(=N\C1CNC1)c1ccc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2C2N=NNN2)cc1.
What is the InChIKey of N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide?
The InChIKey is OUQUXSRZWAQDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N8O2S/c19-18(20,21)13-6-5-12(14(15(13)32(23,30)31)17-26-28-29-27-17)9-1-3-10(4-2-9)16(22)25-11-7-24-8-11/h1-6,11,17,24H,7-8H2,(H2,22,25)(H,26,29)(H,27,28)(H2,23,30,31).
What are the key properties of N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide?
N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide has a molecular weight of 468.47 g/mol, XLogP of 1.17, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(azetidin-3-yl)-4-[2-(2,5-dihydro-1H-tetrazol-5-yl)-3-sulfamoyl-4-(trifluoromethyl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 122697510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).