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

C30H31FN2O7S — CID 22246365

IUPAC4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(COCC(O)c3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C30H31FN2O7S/c1-37-30(11-13-38-14-12-30)23-15-20(16-24(31)17-23)18-39-19-26(34)29-33-27(21-5-3-2-4-6-21)28(40-29)22-7-9-25(10-8-22)41(32,35)36/h2-10,15-17,26,34H,11-14,18-19H2,1H3,(H2,32,35,36)
InChIKeyVZBWHLRSNXSZBC-UHFFFAOYSA-N
MW582.65 g/mol
LogP4.70
Rot. Bonds10

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

4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 22246365) has the molecular formula C30H31FN2O7S and a molecular weight of 582.65 g/mol. Its IUPAC name is 4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID22246365
Molecular FormulaC30H31FN2O7S
Molecular Weight582.65 g/mol
Exact Mass582.18
IUPAC Name4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(COCC(O)c3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C30H31FN2O7S/c1-37-30(11-13-38-14-12-30)23-15-20(16-24(31)17-23)18-39-19-26(34)29-33-27(21-5-3-2-4-6-21)28(40-29)22-7-9-25(10-8-22)41(32,35)36/h2-10,15-17,26,34H,11-14,18-19H2,1H3,(H2,32,35,36)
InChIKeyVZBWHLRSNXSZBC-UHFFFAOYSA-N
XLogP4.70
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(4-Fluorophenyl)-2-[[3-fluoro-5-(3,4,5,6-tetrahydro-4-methoxy-2H-pyran-4-yl)phenoxy)methyl]-5-(4-(methylsulfonyl)phenyl)oxazole
CID 9937569
2-[5-(3,4-Difluorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid
CID 11947996
Ethyl 2-[5-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetate
CID 11948091
2-[5-(3-Fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid
CID 11949389
4-(4-Fluorophenyl)-5-(4-(methylsulfonyl)phenyl)-2-[[3-(3,4,5,6-tetrahydro-4-methoxy-2H-pyran-4-yl)phenoxy)methyl]oxazole
CID 12986125
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 22246365) is 4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cc(F)cc(COCC(O)c3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1.
What is the InChIKey of 4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is VZBWHLRSNXSZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O7S/c1-37-30(11-13-38-14-12-30)23-15-20(16-24(31)17-23)18-39-19-26(34)29-33-27(21-5-3-2-4-6-21)28(40-29)22-7-9-25(10-8-22)41(32,35)36/h2-10,15-17,26,34H,11-14,18-19H2,1H3,(H2,32,35,36).
What are the key properties of 4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 582.65 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]methoxy]-1-hydroxyethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22246365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).