4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

C31H31FN2O6S — CID 20611361

IUPAC4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCO[C@@H]1C[C@@H]2OC[C@@](c3cc(F)cc(CCCc4nc(-c5ccccc5)c(-c5ccc(S(N)(=O)=O)cc5)o4)c3)(C1)O2
InChIInChI=1S/C31H31FN2O6S/c1-37-25-17-28-38-19-31(18-25,40-28)23-14-20(15-24(32)16-23)6-5-9-27-34-29(21-7-3-2-4-8-21)30(39-27)22-10-12-26(13-11-22)41(33,35)36/h2-4,7-8,10-16,25,28H,5-6,9,17-19H2,1H3,(H2,33,35,36)/t25-,28-,31-/m1/s1
InChIKeyPMOGNSFWGPXYEY-IWGZPIKUSA-N
MW578.66 g/mol
LogP5.35
Rot. Bonds9

About 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 20611361) has the molecular formula C31H31FN2O6S and a molecular weight of 578.66 g/mol. Its IUPAC name is 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID20611361
Molecular FormulaC31H31FN2O6S
Molecular Weight578.66 g/mol
Exact Mass578.19
IUPAC Name4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCO[C@@H]1C[C@@H]2OC[C@@](c3cc(F)cc(CCCc4nc(-c5ccccc5)c(-c5ccc(S(N)(=O)=O)cc5)o4)c3)(C1)O2
InChIInChI=1S/C31H31FN2O6S/c1-37-25-17-28-38-19-31(18-25,40-28)23-14-20(15-24(32)16-23)6-5-9-27-34-29(21-7-3-2-4-8-21)30(39-27)22-10-12-26(13-11-22)41(33,35)36/h2-4,7-8,10-16,25,28H,5-6,9,17-19H2,1H3,(H2,33,35,36)/t25-,28-,31-/m1/s1
InChIKeyPMOGNSFWGPXYEY-IWGZPIKUSA-N
XLogP5.35
TPSA113.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 20611361) is 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is CO[C@@H]1C[C@@H]2OC[C@@](c3cc(F)cc(CCCc4nc(-c5ccccc5)c(-c5ccc(S(N)(=O)=O)cc5)o4)c3)(C1)O2.
What is the InChIKey of 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is PMOGNSFWGPXYEY-IWGZPIKUSA-N. The full InChI is InChI=1S/C31H31FN2O6S/c1-37-25-17-28-38-19-31(18-25,40-28)23-14-20(15-24(32)16-23)6-5-9-27-34-29(21-7-3-2-4-8-21)30(39-27)22-10-12-26(13-11-22)41(33,35)36/h2-4,7-8,10-16,25,28H,5-6,9,17-19H2,1H3,(H2,33,35,36)/t25-,28-,31-/m1/s1.
What are the key properties of 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 578.66 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]propyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 20611361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).