5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide

C18H13ClFN3O4S — CID 130302586

IUPAC5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(C=O)cc2F)c1
InChIInChI=1S/C18H13ClFN3O4S/c1-27-18-17(7-12(19)9-22-18)28(25,26)23-13-4-5-21-16(8-13)14-3-2-11(10-24)6-15(14)20/h2-10H,1H3,(H,21,23)
InChIKeyBAPMIFDKZPOXPY-UHFFFAOYSA-N
MW421.84 g/mol
LogP3.56
Rot. Bonds6

About 5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 130302586) has the molecular formula C18H13ClFN3O4S and a molecular weight of 421.84 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide
PubChem CID130302586
Molecular FormulaC18H13ClFN3O4S
Molecular Weight421.84 g/mol
Exact Mass421.03
IUPAC Name5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(C=O)cc2F)c1
InChIInChI=1S/C18H13ClFN3O4S/c1-27-18-17(7-12(19)9-22-18)28(25,26)23-13-4-5-21-16(8-13)14-3-2-11(10-24)6-15(14)20/h2-10H,1H3,(H,21,23)
InChIKeyBAPMIFDKZPOXPY-UHFFFAOYSA-N
XLogP3.56
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide (CID 130302586) is 5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(C=O)cc2F)c1.
What is the InChIKey of 5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is BAPMIFDKZPOXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4S/c1-27-18-17(7-12(19)9-22-18)28(25,26)23-13-4-5-21-16(8-13)14-3-2-11(10-24)6-15(14)20/h2-10H,1H3,(H,21,23).
What are the key properties of 5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 421.84 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2-fluoro-4-formylphenyl)-4-pyridinyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 130302586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).