4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid

C19H14ClFN2O6S — CID 56596351

IUPAC4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid
SMILESCOc1cccc(-c2cc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)cnc2Cl)c1F
InChIInChI=1S/C19H14ClFN2O6S/c1-29-16-4-2-3-12(17(16)21)14-8-11(9-22-18(14)20)30(27,28)23-10-5-6-13(19(25)26)15(24)7-10/h2-9,23-24H,1H3,(H,25,26)
InChIKeyCOAICQKXMAJONZ-UHFFFAOYSA-N
MW452.85 g/mol
LogP3.75
Rot. Bonds6

About 4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid

4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 56596351) has the molecular formula C19H14ClFN2O6S and a molecular weight of 452.85 g/mol. Its IUPAC name is 4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid
PubChem CID56596351
Molecular FormulaC19H14ClFN2O6S
Molecular Weight452.85 g/mol
Exact Mass452.02
IUPAC Name4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid
SMILESCOc1cccc(-c2cc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)cnc2Cl)c1F
InChIInChI=1S/C19H14ClFN2O6S/c1-29-16-4-2-3-12(17(16)21)14-8-11(9-22-18(14)20)30(27,28)23-10-5-6-13(19(25)26)15(24)7-10/h2-9,23-24H,1H3,(H,25,26)
InChIKeyCOAICQKXMAJONZ-UHFFFAOYSA-N
XLogP3.75
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid (CID 56596351) is 4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid is COc1cccc(-c2cc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)cnc2Cl)c1F.
What is the InChIKey of 4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid?
The InChIKey is COAICQKXMAJONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O6S/c1-29-16-4-2-3-12(17(16)21)14-8-11(9-22-18(14)20)30(27,28)23-10-5-6-13(19(25)26)15(24)7-10/h2-9,23-24H,1H3,(H,25,26).
What are the key properties of 4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid?
4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid has a molecular weight of 452.85 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-5-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 56596351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).