4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide

C23H14ClFN4O5S — CID 71559071

IUPAC4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=c1[nH]c2cc(-c3cc(Cl)ccc3Oc3ccc(S(=O)(=O)Nc4ncccn4)cc3F)ccc2o1
InChIInChI=1S/C23H14ClFN4O5S/c24-14-3-6-19(16(11-14)13-2-5-21-18(10-13)28-23(30)34-21)33-20-7-4-15(12-17(20)25)35(31,32)29-22-26-8-1-9-27-22/h1-12H,(H,28,30)(H,26,27,29)
InChIKeyBACZYSWNTUZLJQ-UHFFFAOYSA-N
MW512.91 g/mol
LogP4.96
Rot. Bonds6

About 4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide

4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 71559071) has the molecular formula C23H14ClFN4O5S and a molecular weight of 512.91 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID71559071
Molecular FormulaC23H14ClFN4O5S
Molecular Weight512.91 g/mol
Exact Mass512.04
IUPAC Name4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=c1[nH]c2cc(-c3cc(Cl)ccc3Oc3ccc(S(=O)(=O)Nc4ncccn4)cc3F)ccc2o1
InChIInChI=1S/C23H14ClFN4O5S/c24-14-3-6-19(16(11-14)13-2-5-21-18(10-13)28-23(30)34-21)33-20-7-4-15(12-17(20)25)35(31,32)29-22-26-8-1-9-27-22/h1-12H,(H,28,30)(H,26,27,29)
InChIKeyBACZYSWNTUZLJQ-UHFFFAOYSA-N
XLogP4.96
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.91
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide (CID 71559071) is 4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide is O=c1[nH]c2cc(-c3cc(Cl)ccc3Oc3ccc(S(=O)(=O)Nc4ncccn4)cc3F)ccc2o1.
What is the InChIKey of 4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is BACZYSWNTUZLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN4O5S/c24-14-3-6-19(16(11-14)13-2-5-21-18(10-13)28-23(30)34-21)33-20-7-4-15(12-17(20)25)35(31,32)29-22-26-8-1-9-27-22/h1-12H,(H,28,30)(H,26,27,29).
What are the key properties of 4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 512.91 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(2-oxo-3H-1,3-benzoxazol-5-yl)phenoxy]-3-fluoro-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 71559071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).