5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate

C22H19ClFN2O4S- — CID 71286338

IUPAC5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(=O)[O-])c2)c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C22H20ClFN2O4S/c1-22(2,3)13-4-6-17(20(8-13)30-19-7-5-14(24)9-18(19)23)21(27)26-15-10-16(31(28)29)12-25-11-15/h4-12H,1-3H3,(H,26,27)(H,28,29)/p-1
InChIKeyRKAMJIYSGXXWCH-UHFFFAOYSA-M
MW461.92 g/mol
LogP5.45
Rot. Bonds5

About 5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate

5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate (PubChem CID 71286338) has the molecular formula C22H19ClFN2O4S- and a molecular weight of 461.92 g/mol. Its IUPAC name is 5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate.

Molecular Properties

Compound Name5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate
PubChem CID71286338
Molecular FormulaC22H19ClFN2O4S-
Molecular Weight461.92 g/mol
Exact Mass461.07
IUPAC Name5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(=O)[O-])c2)c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C22H20ClFN2O4S/c1-22(2,3)13-4-6-17(20(8-13)30-19-7-5-14(24)9-18(19)23)21(27)26-15-10-16(31(28)29)12-25-11-15/h4-12H,1-3H3,(H,26,27)(H,28,29)/p-1
InChIKeyRKAMJIYSGXXWCH-UHFFFAOYSA-M
XLogP5.45
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate?
The IUPAC name of 5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate (CID 71286338) is 5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate.
What is the SMILES notation for 5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate?
The canonical SMILES for 5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate is CC(C)(C)c1ccc(C(=O)Nc2cncc(S(=O)[O-])c2)c(Oc2ccc(F)cc2Cl)c1.
What is the InChIKey of 5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate?
The InChIKey is RKAMJIYSGXXWCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20ClFN2O4S/c1-22(2,3)13-4-6-17(20(8-13)30-19-7-5-14(24)9-18(19)23)21(27)26-15-10-16(31(28)29)12-25-11-15/h4-12H,1-3H3,(H,26,27)(H,28,29)/p-1.
What are the key properties of 5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate?
5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate has a molecular weight of 461.92 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-tert-butyl-2-(2-chloro-4-fluorophenoxy)benzoyl]amino]pyridine-3-sulfinate is sourced from PubChem (CID 71286338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).