4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

C28H27N3O7S — CID 22246336

IUPAC4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc(C(=O)COCc3cccc(C4(O)CCOCC4)n3)nc2-c2ccccc2)cc1
InChIInChI=1S/C28H27N3O7S/c29-39(34,35)22-11-9-20(10-12-22)26-25(19-5-2-1-3-6-19)31-27(38-26)23(32)18-37-17-21-7-4-8-24(30-21)28(33)13-15-36-16-14-28/h1-12,33H,13-18H2,(H2,29,34,35)
InChIKeyDASXMIVMTNWEIU-UHFFFAOYSA-N
MW549.61 g/mol
LogP3.45
Rot. Bonds9

About 4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 22246336) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is 4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID22246336
Molecular FormulaC28H27N3O7S
Molecular Weight549.61 g/mol
Exact Mass549.16
IUPAC Name4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc(C(=O)COCc3cccc(C4(O)CCOCC4)n3)nc2-c2ccccc2)cc1
InChIInChI=1S/C28H27N3O7S/c29-39(34,35)22-11-9-20(10-12-22)26-25(19-5-2-1-3-6-19)31-27(38-26)23(32)18-37-17-21-7-4-8-24(30-21)28(33)13-15-36-16-14-28/h1-12,33H,13-18H2,(H2,29,34,35)
InChIKeyDASXMIVMTNWEIU-UHFFFAOYSA-N
XLogP3.45
TPSA154.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 22246336) is 4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2oc(C(=O)COCc3cccc(C4(O)CCOCC4)n3)nc2-c2ccccc2)cc1.
What is the InChIKey of 4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is DASXMIVMTNWEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7S/c29-39(34,35)22-11-9-20(10-12-22)26-25(19-5-2-1-3-6-19)31-27(38-26)23(32)18-37-17-21-7-4-8-24(30-21)28(33)13-15-36-16-14-28/h1-12,33H,13-18H2,(H2,29,34,35).
What are the key properties of 4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 549.61 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22246336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).