N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide

C19H12BrF3N2O4S — CID 10413664

IUPACN-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C(c1ccncc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H12BrF3N2O4S/c20-13-1-6-17(16(11-13)18(26)12-7-9-24-10-8-12)25-30(27,28)15-4-2-14(3-5-15)29-19(21,22)23/h1-11,25H
InChIKeyVNMHTSYNIJFYQR-UHFFFAOYSA-N
MW501.28 g/mol
LogP4.77
Rot. Bonds6

About N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 10413664) has the molecular formula C19H12BrF3N2O4S and a molecular weight of 501.28 g/mol. Its IUPAC name is N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID10413664
Molecular FormulaC19H12BrF3N2O4S
Molecular Weight501.28 g/mol
Exact Mass499.97
IUPAC NameN-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C(c1ccncc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H12BrF3N2O4S/c20-13-1-6-17(16(11-13)18(26)12-7-9-24-10-8-12)25-30(27,28)15-4-2-14(3-5-15)29-19(21,22)23/h1-11,25H
InChIKeyVNMHTSYNIJFYQR-UHFFFAOYSA-N
XLogP4.77
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.28
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10434326
4-ethoxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 160579287
pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 68682751
4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 169373254
N-(5-fluoro-2-hydroxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 169422831
N-(4-bromo-2,6-difluorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 21065087
2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]-N,N,2-trimethylpropanamide
CID 20827654
N-(2-benzoyl-5-bromophenyl)-4-methoxybenzenesulfonamide
CID 11212994
N-tert-butyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 17154391
N-(2,4,5-trichlorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154276
N-(2-fluoro-4-iodophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3807348
N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 143141192

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 10413664) is N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide is O=C(c1ccncc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is VNMHTSYNIJFYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N2O4S/c20-13-1-6-17(16(11-13)18(26)12-7-9-24-10-8-12)25-30(27,28)15-4-2-14(3-5-15)29-19(21,22)23/h1-11,25H.
What are the key properties of N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 501.28 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 10413664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).