2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine

C20H16FN2O5S- — CID 175564316

IUPAC2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine
SMILESCOC(=O)c1ccc(N(c2cccc(-c3ccc(F)cc3)n2)S(=O)[O-])c(OC)c1
InChIInChI=1S/C20H17FN2O5S/c1-27-18-12-14(20(24)28-2)8-11-17(18)23(29(25)26)19-5-3-4-16(22-19)13-6-9-15(21)10-7-13/h3-12H,1-2H3,(H,25,26)/p-1
InChIKeyIWGNUEDBUAHWSE-UHFFFAOYSA-M
MW415.42 g/mol
LogP3.62
Rot. Bonds6

About 2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine

2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine (PubChem CID 175564316) has the molecular formula C20H16FN2O5S- and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine
PubChem CID175564316
Molecular FormulaC20H16FN2O5S-
Molecular Weight415.42 g/mol
Exact Mass415.08
IUPAC Name2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine
SMILESCOC(=O)c1ccc(N(c2cccc(-c3ccc(F)cc3)n2)S(=O)[O-])c(OC)c1
InChIInChI=1S/C20H17FN2O5S/c1-27-18-12-14(20(24)28-2)8-11-17(18)23(29(25)26)19-5-3-4-16(22-19)13-6-9-15(21)10-7-13/h3-12H,1-2H3,(H,25,26)/p-1
InChIKeyIWGNUEDBUAHWSE-UHFFFAOYSA-M
XLogP3.62
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene
CID 175564455
methyl 2-(4-chlorophenyl)-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 44722916
methyl 4-[4-(6-methoxy-2-pyridinyl)phenyl]benzoate
CID 171697651
methyl 4-ethoxy-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 154854437
methyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
CID 66666760
2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole
CID 175564425
4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid
CID 175564373
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
ethane;methyl 2-chloro-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 144796191
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate
CID 58119372
methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate
CID 100641665

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine?
The IUPAC name of 2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine (CID 175564316) is 2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine.
What is the SMILES notation for 2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine?
The canonical SMILES for 2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine is COC(=O)c1ccc(N(c2cccc(-c3ccc(F)cc3)n2)S(=O)[O-])c(OC)c1.
What is the InChIKey of 2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine?
The InChIKey is IWGNUEDBUAHWSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17FN2O5S/c1-27-18-12-14(20(24)28-2)8-11-17(18)23(29(25)26)19-5-3-4-16(22-19)13-6-9-15(21)10-7-13/h3-12H,1-2H3,(H,25,26)/p-1.
What are the key properties of 2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine?
2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine has a molecular weight of 415.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine is sourced from PubChem (CID 175564316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).