N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide

C19H19ClFNO5S — CID 167555961

IUPACN-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide
SMILESO=C(CNS(=O)(=O)C1CCOCC1)c1cc(-c2ccc(O)cc2)cc(Cl)c1F
InChIInChI=1S/C19H19ClFNO5S/c20-17-10-13(12-1-3-14(23)4-2-12)9-16(19(17)21)18(24)11-22-28(25,26)15-5-7-27-8-6-15/h1-4,9-10,15,22-23H,5-8,11H2
InChIKeyXDDULYZWRJGQDZ-UHFFFAOYSA-N
MW427.88 g/mol
LogP3.13
Rot. Bonds6

About N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide

N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide (PubChem CID 167555961) has the molecular formula C19H19ClFNO5S and a molecular weight of 427.88 g/mol. Its IUPAC name is N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide
PubChem CID167555961
Molecular FormulaC19H19ClFNO5S
Molecular Weight427.88 g/mol
Exact Mass427.07
IUPAC NameN-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide
SMILESO=C(CNS(=O)(=O)C1CCOCC1)c1cc(-c2ccc(O)cc2)cc(Cl)c1F
InChIInChI=1S/C19H19ClFNO5S/c20-17-10-13(12-1-3-14(23)4-2-12)9-16(19(17)21)18(24)11-22-28(25,26)15-5-7-27-8-6-15/h1-4,9-10,15,22-23H,5-8,11H2
InChIKeyXDDULYZWRJGQDZ-UHFFFAOYSA-N
XLogP3.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide?
The IUPAC name of N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide (CID 167555961) is N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide.
What is the SMILES notation for N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide?
The canonical SMILES for N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide is O=C(CNS(=O)(=O)C1CCOCC1)c1cc(-c2ccc(O)cc2)cc(Cl)c1F.
What is the InChIKey of N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide?
The InChIKey is XDDULYZWRJGQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO5S/c20-17-10-13(12-1-3-14(23)4-2-12)9-16(19(17)21)18(24)11-22-28(25,26)15-5-7-27-8-6-15/h1-4,9-10,15,22-23H,5-8,11H2.
What are the key properties of N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide?
N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide has a molecular weight of 427.88 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide is sourced from PubChem (CID 167555961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).