4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C19H18BrClF3N3O3S — CID 87719992

IUPAC4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)CC2)cc(Cl)n1
InChIInChI=1S/C19H18BrClF3N3O3S/c1-11-8-12(9-17(21)25-11)18(28)27-6-4-14(5-7-27)26-31(29,30)16-3-2-13(20)10-15(16)19(22,23)24/h2-3,8-10,14,26H,4-7H2,1H3
InChIKeyJAHTXVVFGRIBJM-UHFFFAOYSA-N
MW540.79 g/mol
LogP4.41
Rot. Bonds4

About 4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 87719992) has the molecular formula C19H18BrClF3N3O3S and a molecular weight of 540.79 g/mol. Its IUPAC name is 4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID87719992
Molecular FormulaC19H18BrClF3N3O3S
Molecular Weight540.79 g/mol
Exact Mass538.99
IUPAC Name4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)CC2)cc(Cl)n1
InChIInChI=1S/C19H18BrClF3N3O3S/c1-11-8-12(9-17(21)25-11)18(28)27-6-4-14(5-7-27)26-31(29,30)16-3-2-13(20)10-15(16)19(22,23)24/h2-3,8-10,14,26H,4-7H2,1H3
InChIKeyJAHTXVVFGRIBJM-UHFFFAOYSA-N
XLogP4.41
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 87719374
(2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 69166479
tert-butyl (2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 90791659
4-[[4-methoxy-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154237982
4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154079643
N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 87719666
N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 87719694
N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide
CID 69166772
2,5-dimethyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
CID 108567274
4-[[4-(2-methoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154281676
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
N-[1-(5-bromo-2-chlorobenzoyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 34347056

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 87719992) is 4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is Cc1cc(C(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)CC2)cc(Cl)n1.
What is the InChIKey of 4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JAHTXVVFGRIBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClF3N3O3S/c1-11-8-12(9-17(21)25-11)18(28)27-6-4-14(5-7-27)26-31(29,30)16-3-2-13(20)10-15(16)19(22,23)24/h2-3,8-10,14,26H,4-7H2,1H3.
What are the key properties of 4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 540.79 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87719992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).