N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide

C13H12F6N4O2S — CID 123438492

IUPACN-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide
SMILESC/C(=N\C(C)(C(F)(F)F)C(F)(F)F)NNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H12F6N4O2S/c1-8(21-11(2,12(14,15)16)13(17,18)19)22-23-26(24,25)10-5-3-4-9(6-10)7-20/h3-6,23H,1-2H3,(H,21,22)
InChIKeyRGFYHQXJIHSYHT-UHFFFAOYSA-N
MW402.32 g/mol
LogP2.64
Rot. Bonds4

About N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide

N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide (PubChem CID 123438492) has the molecular formula C13H12F6N4O2S and a molecular weight of 402.32 g/mol. Its IUPAC name is N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide
PubChem CID123438492
Molecular FormulaC13H12F6N4O2S
Molecular Weight402.32 g/mol
Exact Mass402.06
IUPAC NameN-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide
SMILESC/C(=N\C(C)(C(F)(F)F)C(F)(F)F)NNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H12F6N4O2S/c1-8(21-11(2,12(14,15)16)13(17,18)19)22-23-26(24,25)10-5-3-4-9(6-10)7-20/h3-6,23H,1-2H3,(H,21,22)
InChIKeyRGFYHQXJIHSYHT-UHFFFAOYSA-N
XLogP2.64
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide?
The IUPAC name of N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide (CID 123438492) is N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide.
What is the SMILES notation for N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide?
The canonical SMILES for N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide is C/C(=N\C(C)(C(F)(F)F)C(F)(F)F)NNS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide?
The InChIKey is RGFYHQXJIHSYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6N4O2S/c1-8(21-11(2,12(14,15)16)13(17,18)19)22-23-26(24,25)10-5-3-4-9(6-10)7-20/h3-6,23H,1-2H3,(H,21,22).
What are the key properties of N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide?
N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide has a molecular weight of 402.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide is sourced from PubChem (CID 123438492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).