4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide

C18H8Cl4F3N3O2S — CID 143610452

IUPAC4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide
SMILESO=C(c1ccnc(Cl)c1Cl)c1ncc(Cl)cc1NS(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H8Cl4F3N3O2S/c19-8-5-13(15(27-7-8)16(29)10-3-4-26-17(22)14(10)21)28-31(30)9-1-2-12(20)11(6-9)18(23,24)25/h1-7,28H
InChIKeyJVKZAEWICMGOTA-UHFFFAOYSA-N
MW529.15 g/mol
LogP6.47
Rot. Bonds5

About 4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide

4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide (PubChem CID 143610452) has the molecular formula C18H8Cl4F3N3O2S and a molecular weight of 529.15 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide
PubChem CID143610452
Molecular FormulaC18H8Cl4F3N3O2S
Molecular Weight529.15 g/mol
Exact Mass526.90
IUPAC Name4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide
SMILESO=C(c1ccnc(Cl)c1Cl)c1ncc(Cl)cc1NS(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H8Cl4F3N3O2S/c19-8-5-13(15(27-7-8)16(29)10-3-4-26-17(22)14(10)21)28-31(30)9-1-2-12(20)11(6-9)18(23,24)25/h1-7,28H
InChIKeyJVKZAEWICMGOTA-UHFFFAOYSA-N
XLogP6.47
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.15
LogP ≤ 56.47
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-chloro-N-(5-chloro-2-formyl-3-pyridinyl)-3-(trifluoromethyl)benzenesulfinamide;ethane
CID 143610499
N-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfinylamino]-2-pyridinyl]thiophene-2-sulfinamide
CID 131968416
N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide
CID 143262627
N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide
CID 143610152
4-chloro-N-[5-chloro-2-[2-(methylamino)benzoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 143262645
4-chloro-N-[5-chloro-2-(pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11591022
4-chloro-N-[5-chloro-2-(2-methoxy-6-methylbenzoyl)-3-pyridinyl]-3-methylbenzenesulfinamide
CID 143262676
4-chloro-N-[5-chloro-2-(5-chloro-2-pyrazol-1-ylpyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 59224616
2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate
CID 159754215
2-[5-chloro-3-(hydroxyamino)pyridine-2-carbonyl]-4-methoxybenzoic acid;1-chloro-4-methyl-2-(trifluoromethyl)benzene;formaldehyde
CID 143262631
4-chloro-N-[5-chloro-2-(3-methylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554926
2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid
CID 11635148

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide (CID 143610452) is 4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide is O=C(c1ccnc(Cl)c1Cl)c1ncc(Cl)cc1NS(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide?
The InChIKey is JVKZAEWICMGOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl4F3N3O2S/c19-8-5-13(15(27-7-8)16(29)10-3-4-26-17(22)14(10)21)28-31(30)9-1-2-12(20)11(6-9)18(23,24)25/h1-7,28H.
What are the key properties of 4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide?
4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide has a molecular weight of 529.15 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 143610452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).