N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide

C15H10Br2F3N3O3S — CID 45109409

IUPACN-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide
SMILESO=C(CS(=O)(=O)c1ccc(C(F)(F)F)cn1)N/N=C/c1ccc(Br)c(Br)c1
InChIInChI=1S/C15H10Br2F3N3O3S/c16-11-3-1-9(5-12(11)17)6-22-23-13(24)8-27(25,26)14-4-2-10(7-21-14)15(18,19)20/h1-7H,8H2,(H,23,24)/b22-6+
InChIKeyFZPLJSKMEZMJHG-GEVRCRHISA-N
MW529.13 g/mol
LogP3.55
Rot. Bonds5

About N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide

N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide (PubChem CID 45109409) has the molecular formula C15H10Br2F3N3O3S and a molecular weight of 529.13 g/mol. Its IUPAC name is N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide
PubChem CID45109409
Molecular FormulaC15H10Br2F3N3O3S
Molecular Weight529.13 g/mol
Exact Mass526.88
IUPAC NameN-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide
SMILESO=C(CS(=O)(=O)c1ccc(C(F)(F)F)cn1)N/N=C/c1ccc(Br)c(Br)c1
InChIInChI=1S/C15H10Br2F3N3O3S/c16-11-3-1-9(5-12(11)17)6-22-23-13(24)8-27(25,26)14-4-2-10(7-21-14)15(18,19)20/h1-7H,8H2,(H,23,24)/b22-6+
InChIKeyFZPLJSKMEZMJHG-GEVRCRHISA-N
XLogP3.55
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.13
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(quinolin-4-ylmethylideneamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide
CID 6734599
methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate
CID 2800689
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
CID 136628053
N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 174961803
N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide
CID 4625442
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetonitrile
CID 2820801
N-[(3-bromophenyl)methylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2318414
N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide
CID 6879061
N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrazine-2-carboxamide
CID 939997
N-(4-bromophenyl)-N'-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pentanediamide
CID 126180534
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 6269141
N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3975181

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide?
The IUPAC name of N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide (CID 45109409) is N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide.
What is the SMILES notation for N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide?
The canonical SMILES for N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide is O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cn1)N/N=C/c1ccc(Br)c(Br)c1.
What is the InChIKey of N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide?
The InChIKey is FZPLJSKMEZMJHG-GEVRCRHISA-N. The full InChI is InChI=1S/C15H10Br2F3N3O3S/c16-11-3-1-9(5-12(11)17)6-22-23-13(24)8-27(25,26)14-4-2-10(7-21-14)15(18,19)20/h1-7H,8H2,(H,23,24)/b22-6+.
What are the key properties of N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide?
N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide has a molecular weight of 529.13 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dibromophenyl)methylideneamino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetamide is sourced from PubChem (CID 45109409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).