4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid

C28H23N3O7S — CID 24863579

IUPAC4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESN#Cc1c(-c2ccoc2)cc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23N3O7S/c29-16-25-24(22-9-12-37-18-22)15-26(30-27(25)38-17-19-1-3-21(4-2-19)28(32)33)20-5-7-23(8-6-20)39(34,35)31-10-13-36-14-11-31/h1-9,12,15,18H,10-11,13-14,17H2,(H,32,33)
InChIKeyXRJLHBRQAOHPGF-UHFFFAOYSA-N
MW545.57 g/mol
LogP4.18
Rot. Bonds8

About 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid

4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 24863579) has the molecular formula C28H23N3O7S and a molecular weight of 545.57 g/mol. Its IUPAC name is 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID24863579
Molecular FormulaC28H23N3O7S
Molecular Weight545.57 g/mol
Exact Mass545.13
IUPAC Name4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESN#Cc1c(-c2ccoc2)cc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23N3O7S/c29-16-25-24(22-9-12-37-18-22)15-26(30-27(25)38-17-19-1-3-21(4-2-19)28(32)33)20-5-7-23(8-6-20)39(34,35)31-10-13-36-14-11-31/h1-9,12,15,18H,10-11,13-14,17H2,(H,32,33)
InChIKeyXRJLHBRQAOHPGF-UHFFFAOYSA-N
XLogP4.18
TPSA142.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid (CID 24863579) is 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid is N#Cc1c(-c2ccoc2)cc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is XRJLHBRQAOHPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O7S/c29-16-25-24(22-9-12-37-18-22)15-26(30-27(25)38-17-19-1-3-21(4-2-19)28(32)33)20-5-7-23(8-6-20)39(34,35)31-10-13-36-14-11-31/h1-9,12,15,18H,10-11,13-14,17H2,(H,32,33).
What are the key properties of 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid?
4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 545.57 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 24863579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).