4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

C32H34N2O6S — CID 22246162

IUPAC4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCC1CC(O)(c2cccc(COC/C=C/c3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CC(C)O1
InChIInChI=1S/C32H34N2O6S/c1-22-19-32(35,20-23(2)39-22)27-11-6-8-24(18-27)21-38-17-7-12-29-34-30(25-9-4-3-5-10-25)31(40-29)26-13-15-28(16-14-26)41(33,36)37/h3-16,18,22-23,35H,17,19-21H2,1-2H3,(H2,33,36,37)/b12-7+
InChIKeySUGNYPLSMVQIKU-KPKJPENVSA-N
MW574.70 g/mol
LogP5.66
Rot. Bonds9

About 4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 22246162) has the molecular formula C32H34N2O6S and a molecular weight of 574.70 g/mol. Its IUPAC name is 4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID22246162
Molecular FormulaC32H34N2O6S
Molecular Weight574.70 g/mol
Exact Mass574.21
IUPAC Name4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCC1CC(O)(c2cccc(COC/C=C/c3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CC(C)O1
InChIInChI=1S/C32H34N2O6S/c1-22-19-32(35,20-23(2)39-22)27-11-6-8-24(18-27)21-38-17-7-12-29-34-30(25-9-4-3-5-10-25)31(40-29)26-13-15-28(16-14-26)41(33,36)37/h3-16,18,22-23,35H,17,19-21H2,1-2H3,(H2,33,36,37)/b12-7+
InChIKeySUGNYPLSMVQIKU-KPKJPENVSA-N
XLogP5.66
TPSA124.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzamide, 3-(((1S)-2-(4,5-diphenyl-2-oxazolyl)-2-cyclohexen-1-yl)methyl)-N-((phenylmethyl)sulfonyl)-
CID 9894720
4-[4-(4-Fluoro-phenyl)-2-methyl-oxazol-5-yl]-benzenesulfonamide
CID 10936484
2-Fluoro-4-[4-(4-fluoro-phenyl)-2-methyl-oxazol-5-yl]-benzenesulfonamide
CID 11068088
4-[2-[3-fluoro-5-(4-methoxy-3,4,5,6-tetrahydro-2H-pyran-4-yl)phenoxy]-4-phenyl-5-oxazolyl]benzenesulfonamide
CID 12986126
4-[2-[[3-Fluoro-5-(3,4,5,6-tetrahydro-4-methoxy-pyran-4-yl)phenoxy]methyl]-4-phenyl-oxazol-5-yl]benzenesulfonamide
CID 12986129
2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-N-methyl-N-[2-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]ethyl]acetamide
CID 12986131
2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-N-methyl-N-[2-[5-phenyl-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]ethyl]acetamide
CID 12986132
4-[2-[2-[2-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 12986133
4-[2-[2-[2-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-5-phenyl-1,3-oxazol-4-yl]benzenesulfonamide
CID 12986134
4-[2-[[4-[3-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 12986135
4-[2-[[4-[3-[3-Fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 12986136
4-[2-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide
CID 12986137

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 22246162) is 4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is CC1CC(O)(c2cccc(COC/C=C/c3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CC(C)O1.
What is the InChIKey of 4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is SUGNYPLSMVQIKU-KPKJPENVSA-N. The full InChI is InChI=1S/C32H34N2O6S/c1-22-19-32(35,20-23(2)39-22)27-11-6-8-24(18-27)21-38-17-7-12-29-34-30(25-9-4-3-5-10-25)31(40-29)26-13-15-28(16-14-26)41(33,36)37/h3-16,18,22-23,35H,17,19-21H2,1-2H3,(H2,33,36,37)/b12-7+.
What are the key properties of 4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 574.70 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22246162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).