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

C30H32N2O5S2 — CID 12986142

IUPAC4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cccc(CSCCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C30H32N2O5S2/c1-35-30(15-17-36-18-16-30)25-9-5-6-22(20-25)21-38-19-14-27-32-28(23-7-3-2-4-8-23)29(37-27)24-10-12-26(13-11-24)39(31,33)34/h2-13,20H,14-19,21H2,1H3,(H2,31,33,34)
InChIKeyXXGSYFQBHYPCKD-UHFFFAOYSA-N
MW564.73 g/mol
LogP5.78
Rot. Bonds10

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

4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 12986142) has the molecular formula C30H32N2O5S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID12986142
Molecular FormulaC30H32N2O5S2
Molecular Weight564.73 g/mol
Exact Mass564.18
IUPAC Name4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cccc(CSCCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C30H32N2O5S2/c1-35-30(15-17-36-18-16-30)25-9-5-6-22(20-25)21-38-19-14-27-32-28(23-7-3-2-4-8-23)29(37-27)24-10-12-26(13-11-24)39(31,33)34/h2-13,20H,14-19,21H2,1H3,(H2,31,33,34)
InChIKeyXXGSYFQBHYPCKD-UHFFFAOYSA-N
XLogP5.78
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 12986142) is 4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cccc(CSCCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1.
What is the InChIKey of 4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is XXGSYFQBHYPCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5S2/c1-35-30(15-17-36-18-16-30)25-9-5-6-22(20-25)21-38-19-14-27-32-28(23-7-3-2-4-8-23)29(37-27)24-10-12-26(13-11-24)39(31,33)34/h2-13,20H,14-19,21H2,1H3,(H2,31,33,34).
What are the key properties of 4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 564.73 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 12986142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).