2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

C28H28N2O6S — CID 22246253

IUPAC2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cccc(COc3nc(-c4ccccc4)c(-c4ccccc4S(N)(=O)=O)o3)c2)CCOCC1
InChIInChI=1S/C28H28N2O6S/c1-33-28(14-16-34-17-15-28)22-11-7-8-20(18-22)19-35-27-30-25(21-9-3-2-4-10-21)26(36-27)23-12-5-6-13-24(23)37(29,31)32/h2-13,18H,14-17,19H2,1H3,(H2,29,31,32)
InChIKeyNFWNBBTYKDRJNH-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.89
Rot. Bonds8

About 2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 22246253) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID22246253
Molecular FormulaC28H28N2O6S
Molecular Weight520.61 g/mol
Exact Mass520.17
IUPAC Name2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cccc(COc3nc(-c4ccccc4)c(-c4ccccc4S(N)(=O)=O)o3)c2)CCOCC1
InChIInChI=1S/C28H28N2O6S/c1-33-28(14-16-34-17-15-28)22-11-7-8-20(18-22)19-35-27-30-25(21-9-3-2-4-10-21)26(36-27)23-12-5-6-13-24(23)37(29,31)32/h2-13,18H,14-17,19H2,1H3,(H2,29,31,32)
InChIKeyNFWNBBTYKDRJNH-UHFFFAOYSA-N
XLogP4.89
TPSA113.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 22246253) is 2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cccc(COc3nc(-c4ccccc4)c(-c4ccccc4S(N)(=O)=O)o3)c2)CCOCC1.
What is the InChIKey of 2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is NFWNBBTYKDRJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-33-28(14-16-34-17-15-28)22-11-7-8-20(18-22)19-35-27-30-25(21-9-3-2-4-10-21)26(36-27)23-12-5-6-13-24(23)37(29,31)32/h2-13,18H,14-17,19H2,1H3,(H2,29,31,32).
What are the key properties of 2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 520.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22246253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).