N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide

C18H20F2N6O2S — CID 172953180

IUPACN'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide
SMILES[H]/N=N/N=C(\N)c1c(-c2ccc(CNC3CC(F)(F)C3)cc2)cccc1S(N)(=O)=O
InChIInChI=1S/C18H20F2N6O2S/c19-18(20)8-13(9-18)24-10-11-4-6-12(7-5-11)14-2-1-3-15(29(23,27)28)16(14)17(21)25-26-22/h1-7,13,24H,8-10H2,(H3,21,22,25)(H2,23,27,28)
InChIKeyWTLOWBJHNBUHMY-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.54
Rot. Bonds7

About N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide

N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide (PubChem CID 172953180) has the molecular formula C18H20F2N6O2S and a molecular weight of 422.46 g/mol. Its IUPAC name is N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide
PubChem CID172953180
Molecular FormulaC18H20F2N6O2S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC NameN'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide
SMILES[H]/N=N/N=C(\N)c1c(-c2ccc(CNC3CC(F)(F)C3)cc2)cccc1S(N)(=O)=O
InChIInChI=1S/C18H20F2N6O2S/c19-18(20)8-13(9-18)24-10-11-4-6-12(7-5-11)14-2-1-3-15(29(23,27)28)16(14)17(21)25-26-22/h1-7,13,24H,8-10H2,(H3,21,22,25)(H2,23,27,28)
InChIKeyWTLOWBJHNBUHMY-UHFFFAOYSA-N
XLogP2.54
TPSA146.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide?
The IUPAC name of N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide (CID 172953180) is N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide?
The canonical SMILES for N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide is [H]/N=N/N=C(\N)c1c(-c2ccc(CNC3CC(F)(F)C3)cc2)cccc1S(N)(=O)=O.
What is the InChIKey of N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide?
The InChIKey is WTLOWBJHNBUHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O2S/c19-18(20)8-13(9-18)24-10-11-4-6-12(7-5-11)14-2-1-3-15(29(23,27)28)16(14)17(21)25-26-22/h1-7,13,24H,8-10H2,(H3,21,22,25)(H2,23,27,28).
What are the key properties of N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide?
N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide has a molecular weight of 422.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-diazenyl-2-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-6-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 172953180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).