4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide

C18H17ClFNO6S — CID 70082400

IUPAC4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(F)c(Cl)c3)cc2)CCOC(O)C1
InChIInChI=1S/C18H17ClFNO6S/c19-14-9-12(3-6-15(14)20)27-11-1-4-13(5-2-11)28(24,25)18(17(21)23)7-8-26-16(22)10-18/h1-6,9,16,22H,7-8,10H2,(H2,21,23)
InChIKeyDKRWKGCCKGBABM-UHFFFAOYSA-N
MW429.85 g/mol
LogP2.40
Rot. Bonds5

About 4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide

4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide (PubChem CID 70082400) has the molecular formula C18H17ClFNO6S and a molecular weight of 429.85 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide
PubChem CID70082400
Molecular FormulaC18H17ClFNO6S
Molecular Weight429.85 g/mol
Exact Mass429.04
IUPAC Name4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(F)c(Cl)c3)cc2)CCOC(O)C1
InChIInChI=1S/C18H17ClFNO6S/c19-14-9-12(3-6-15(14)20)27-11-1-4-13(5-2-11)28(24,25)18(17(21)23)7-8-26-16(22)10-18/h1-6,9,16,22H,7-8,10H2,(H2,21,23)
InChIKeyDKRWKGCCKGBABM-UHFFFAOYSA-N
XLogP2.40
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide (CID 70082400) is 4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide is NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(F)c(Cl)c3)cc2)CCOC(O)C1.
What is the InChIKey of 4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide?
The InChIKey is DKRWKGCCKGBABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO6S/c19-14-9-12(3-6-15(14)20)27-11-1-4-13(5-2-11)28(24,25)18(17(21)23)7-8-26-16(22)10-18/h1-6,9,16,22H,7-8,10H2,(H2,21,23).
What are the key properties of 4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide?
4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide has a molecular weight of 429.85 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-2-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 70082400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).