2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine

C19H10Cl3FN2O2S — CID 58734254

IUPAC2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine
SMILES[C-]#[N+]c1ccc(F)c(C(c2cc(Cl)ncc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H10Cl3FN2O2S/c1-24-12-4-7-17(23)15(8-12)19(14-9-18(22)25-10-16(14)21)28(26,27)13-5-2-11(20)3-6-13/h2-10,19H
InChIKeyLGEQMBKZHLXGRK-UHFFFAOYSA-N
MW455.73 g/mol
LogP6.29
Rot. Bonds4

About 2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine

2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine (PubChem CID 58734254) has the molecular formula C19H10Cl3FN2O2S and a molecular weight of 455.73 g/mol. Its IUPAC name is 2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine.

Molecular Properties

Compound Name2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine
PubChem CID58734254
Molecular FormulaC19H10Cl3FN2O2S
Molecular Weight455.73 g/mol
Exact Mass453.95
IUPAC Name2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine
SMILES[C-]#[N+]c1ccc(F)c(C(c2cc(Cl)ncc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H10Cl3FN2O2S/c1-24-12-4-7-17(23)15(8-12)19(14-9-18(22)25-10-16(14)21)28(26,27)13-5-2-11(20)3-6-13/h2-10,19H
InChIKeyLGEQMBKZHLXGRK-UHFFFAOYSA-N
XLogP6.29
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.73
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine?
The IUPAC name of 2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine (CID 58734254) is 2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine.
What is the SMILES notation for 2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine?
The canonical SMILES for 2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine is [C-]#[N+]c1ccc(F)c(C(c2cc(Cl)ncc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine?
The InChIKey is LGEQMBKZHLXGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl3FN2O2S/c1-24-12-4-7-17(23)15(8-12)19(14-9-18(22)25-10-16(14)21)28(26,27)13-5-2-11(20)3-6-13/h2-10,19H.
What are the key properties of 2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine?
2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine has a molecular weight of 455.73 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[(4-chlorophenyl)sulfonyl-(2-fluoro-5-isocyanophenyl)methyl]pyridine is sourced from PubChem (CID 58734254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).