4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

C28H29N3O7S — CID 22246157

IUPAC4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cncc(OCC(O)c3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C28H29N3O7S/c1-35-28(11-13-36-14-12-28)21-15-22(17-30-16-21)37-18-24(32)27-31-25(19-5-3-2-4-6-19)26(38-27)20-7-9-23(10-8-20)39(29,33)34/h2-10,15-17,24,32H,11-14,18H2,1H3,(H2,29,33,34)
InChIKeyFTQRDJNODQEBEP-UHFFFAOYSA-N
MW551.62 g/mol
LogP3.82
Rot. Bonds9

About 4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 22246157) has the molecular formula C28H29N3O7S and a molecular weight of 551.62 g/mol. Its IUPAC name is 4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID22246157
Molecular FormulaC28H29N3O7S
Molecular Weight551.62 g/mol
Exact Mass551.17
IUPAC Name4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cncc(OCC(O)c3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C28H29N3O7S/c1-35-28(11-13-36-14-12-28)21-15-22(17-30-16-21)37-18-24(32)27-31-25(19-5-3-2-4-6-19)26(38-27)20-7-9-23(10-8-20)39(29,33)34/h2-10,15-17,24,32H,11-14,18H2,1H3,(H2,29,33,34)
InChIKeyFTQRDJNODQEBEP-UHFFFAOYSA-N
XLogP3.82
TPSA147.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 22246157) is 4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cncc(OCC(O)c3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1.
What is the InChIKey of 4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is FTQRDJNODQEBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O7S/c1-35-28(11-13-36-14-12-28)21-15-22(17-30-16-21)37-18-24(32)27-31-25(19-5-3-2-4-6-19)26(38-27)20-7-9-23(10-8-20)39(29,33)34/h2-10,15-17,24,32H,11-14,18H2,1H3,(H2,29,33,34).
What are the key properties of 4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 551.62 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22246157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).