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

C17H21ClFNO6S — CID 167592967

IUPACN-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide
SMILESO=C(CCCO)c1cc(Cl)c(F)c(C(=O)CNS(=O)(=O)C2CCOCC2)c1
InChIInChI=1S/C17H21ClFNO6S/c18-14-9-11(15(22)2-1-5-21)8-13(17(14)19)16(23)10-20-27(24,25)12-3-6-26-7-4-12/h8-9,12,20-21H,1-7,10H2
InChIKeyYWARVLXBOYOQKK-UHFFFAOYSA-N
MW421.87 g/mol
LogP1.72
Rot. Bonds9

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

N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide (PubChem CID 167592967) has the molecular formula C17H21ClFNO6S and a molecular weight of 421.87 g/mol. Its IUPAC name is N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide
PubChem CID167592967
Molecular FormulaC17H21ClFNO6S
Molecular Weight421.87 g/mol
Exact Mass421.08
IUPAC NameN-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide
SMILESO=C(CCCO)c1cc(Cl)c(F)c(C(=O)CNS(=O)(=O)C2CCOCC2)c1
InChIInChI=1S/C17H21ClFNO6S/c18-14-9-11(15(22)2-1-5-21)8-13(17(14)19)16(23)10-20-27(24,25)12-3-6-26-7-4-12/h8-9,12,20-21H,1-7,10H2
InChIKeyYWARVLXBOYOQKK-UHFFFAOYSA-N
XLogP1.72
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide?
The IUPAC name of N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide (CID 167592967) is N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide.
What is the SMILES notation for N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide?
The canonical SMILES for N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide is O=C(CCCO)c1cc(Cl)c(F)c(C(=O)CNS(=O)(=O)C2CCOCC2)c1.
What is the InChIKey of N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide?
The InChIKey is YWARVLXBOYOQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO6S/c18-14-9-11(15(22)2-1-5-21)8-13(17(14)19)16(23)10-20-27(24,25)12-3-6-26-7-4-12/h8-9,12,20-21H,1-7,10H2.
What are the key properties of N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide?
N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide has a molecular weight of 421.87 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-2-fluoro-5-(4-hydroxybutanoyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide is sourced from PubChem (CID 167592967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).