1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid

C21H21FN2O7S — CID 57490385

IUPAC1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
SMILESNC(=O)C12CCC(CC(NS(=O)(=O)c3ccc(Oc4ccc(F)cc4)cc3)(C(=O)O)C1)O2
InChIInChI=1S/C21H21FN2O7S/c22-13-1-3-14(4-2-13)30-15-5-7-17(8-6-15)32(28,29)24-20(19(26)27)11-16-9-10-21(12-20,31-16)18(23)25/h1-8,16,24H,9-12H2,(H2,23,25)(H,26,27)
InChIKeyYVJGLXDZCBMVEA-UHFFFAOYSA-N
MW464.47 g/mol
LogP1.92
Rot. Bonds7

About 1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid

1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 57490385) has the molecular formula C21H21FN2O7S and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID57490385
Molecular FormulaC21H21FN2O7S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
SMILESNC(=O)C12CCC(CC(NS(=O)(=O)c3ccc(Oc4ccc(F)cc4)cc3)(C(=O)O)C1)O2
InChIInChI=1S/C21H21FN2O7S/c22-13-1-3-14(4-2-13)30-15-5-7-17(8-6-15)32(28,29)24-20(19(26)27)11-16-9-10-21(12-20,31-16)18(23)25/h1-8,16,24H,9-12H2,(H2,23,25)(H,26,27)
InChIKeyYVJGLXDZCBMVEA-UHFFFAOYSA-N
XLogP1.92
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid (CID 57490385) is 1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid is NC(=O)C12CCC(CC(NS(=O)(=O)c3ccc(Oc4ccc(F)cc4)cc3)(C(=O)O)C1)O2.
What is the InChIKey of 1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is YVJGLXDZCBMVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O7S/c22-13-1-3-14(4-2-13)30-15-5-7-17(8-6-15)32(28,29)24-20(19(26)27)11-16-9-10-21(12-20,31-16)18(23)25/h1-8,16,24H,9-12H2,(H2,23,25)(H,26,27).
What are the key properties of 1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid?
1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 464.47 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-8-oxabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 57490385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).