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

C32H36FN3O6S — CID 12986133

IUPAC4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCCN(C)CCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C32H36FN3O6S/c1-36(16-19-41-27-21-25(20-26(33)22-27)32(39-2)13-17-40-18-14-32)15-12-29-35-30(23-6-4-3-5-7-23)31(42-29)24-8-10-28(11-9-24)43(34,37)38/h3-11,20-22H,12-19H2,1-2H3,(H2,34,37,38)
InChIKeySVDGOSZBGQOABF-UHFFFAOYSA-N
MW609.72 g/mol
LogP5.00
Rot. Bonds12

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

4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 12986133) has the molecular formula C32H36FN3O6S and a molecular weight of 609.72 g/mol. Its IUPAC name is 4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID12986133
Molecular FormulaC32H36FN3O6S
Molecular Weight609.72 g/mol
Exact Mass609.23
IUPAC Name4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCCN(C)CCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C32H36FN3O6S/c1-36(16-19-41-27-21-25(20-26(33)22-27)32(39-2)13-17-40-18-14-32)15-12-29-35-30(23-6-4-3-5-7-23)31(42-29)24-8-10-28(11-9-24)43(34,37)38/h3-11,20-22H,12-19H2,1-2H3,(H2,34,37,38)
InChIKeySVDGOSZBGQOABF-UHFFFAOYSA-N
XLogP5.00
TPSA117.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 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) is 4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cc(F)cc(OCCN(C)CCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1.
What is the InChIKey of 4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is SVDGOSZBGQOABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O6S/c1-36(16-19-41-27-21-25(20-26(33)22-27)32(39-2)13-17-40-18-14-32)15-12-29-35-30(23-6-4-3-5-7-23)31(42-29)24-8-10-28(11-9-24)43(34,37)38/h3-11,20-22H,12-19H2,1-2H3,(H2,34,37,38).
What are the key properties of 4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 609.72 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl-methylamino]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 12986133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).