N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide

C25H18F4N4O2S — CID 168792228

IUPACN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide
SMILES[H]N=S(=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H18F4N4O2S/c26-18-6-1-15(2-7-18)17-5-11-21(30)22(13-17)33-24(34)16-3-8-19(9-4-16)36(31,35)20-10-12-23(32-14-20)25(27,28)29/h1-14,31H,30H2,(H,33,34)
InChIKeyQVOYWOJPZNZIIH-UHFFFAOYSA-N
MW514.50 g/mol
LogP6.21
Rot. Bonds5

About N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide (PubChem CID 168792228) has the molecular formula C25H18F4N4O2S and a molecular weight of 514.50 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide
PubChem CID168792228
Molecular FormulaC25H18F4N4O2S
Molecular Weight514.50 g/mol
Exact Mass514.11
IUPAC NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide
SMILES[H]N=S(=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H18F4N4O2S/c26-18-6-1-15(2-7-18)17-5-11-21(30)22(13-17)33-24(34)16-3-8-19(9-4-16)36(31,35)20-10-12-23(32-14-20)25(27,28)29/h1-14,31H,30H2,(H,33,34)
InChIKeyQVOYWOJPZNZIIH-UHFFFAOYSA-N
XLogP6.21
TPSA108.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide?
The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide (CID 168792228) is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide.
What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide?
The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide is [H]N=S(=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide?
The InChIKey is QVOYWOJPZNZIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O2S/c26-18-6-1-15(2-7-18)17-5-11-21(30)22(13-17)33-24(34)16-3-8-19(9-4-16)36(31,35)20-10-12-23(32-14-20)25(27,28)29/h1-14,31H,30H2,(H,33,34).
What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide?
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide has a molecular weight of 514.50 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonimidoyl]benzamide is sourced from PubChem (CID 168792228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).