3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid

C23H20ClFN2O6S — CID 18324019

IUPAC3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(OCc3ccc(Cl)cc3F)cc2)COC(c2cccnc2)C1
InChIInChI=1S/C23H20ClFN2O6S/c24-17-4-3-16(20(25)10-17)13-32-18-5-7-19(8-6-18)34(30,31)27-23(22(28)29)11-21(33-14-23)15-2-1-9-26-12-15/h1-10,12,21,27H,11,13-14H2,(H,28,29)
InChIKeyJLGADXRZHGESDA-UHFFFAOYSA-N
MW506.94 g/mol
LogP3.72
Rot. Bonds8

About 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid

3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid (PubChem CID 18324019) has the molecular formula C23H20ClFN2O6S and a molecular weight of 506.94 g/mol. Its IUPAC name is 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid
PubChem CID18324019
Molecular FormulaC23H20ClFN2O6S
Molecular Weight506.94 g/mol
Exact Mass506.07
IUPAC Name3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(OCc3ccc(Cl)cc3F)cc2)COC(c2cccnc2)C1
InChIInChI=1S/C23H20ClFN2O6S/c24-17-4-3-16(20(25)10-17)13-32-18-5-7-19(8-6-18)34(30,31)27-23(22(28)29)11-21(33-14-23)15-2-1-9-26-12-15/h1-10,12,21,27H,11,13-14H2,(H,28,29)
InChIKeyJLGADXRZHGESDA-UHFFFAOYSA-N
XLogP3.72
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid?
The IUPAC name of 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid (CID 18324019) is 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid?
The canonical SMILES for 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(OCc3ccc(Cl)cc3F)cc2)COC(c2cccnc2)C1.
What is the InChIKey of 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid?
The InChIKey is JLGADXRZHGESDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O6S/c24-17-4-3-16(20(25)10-17)13-32-18-5-7-19(8-6-18)34(30,31)27-23(22(28)29)11-21(33-14-23)15-2-1-9-26-12-15/h1-10,12,21,27H,11,13-14H2,(H,28,29).
What are the key properties of 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid?
3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid has a molecular weight of 506.94 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-pyridin-3-yloxolane-3-carboxylic acid is sourced from PubChem (CID 18324019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).