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

C30H29FN2O7S — CID 20611356

IUPAC4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCO[C@@H]1C[C@@H]2OC[C@@](c3cc(F)cc(OCCc4nc(-c5ccccc5)c(-c5ccc(S(N)(=O)=O)cc5)o4)c3)(C1)O2
InChIInChI=1S/C30H29FN2O7S/c1-36-24-16-27-38-18-30(17-24,40-27)21-13-22(31)15-23(14-21)37-12-11-26-33-28(19-5-3-2-4-6-19)29(39-26)20-7-9-25(10-8-20)41(32,34)35/h2-10,13-15,24,27H,11-12,16-18H2,1H3,(H2,32,34,35)/t24-,27-,30-/m1/s1
InChIKeyDJILWPGQATUYMD-UCVANPEUSA-N
MW580.63 g/mol
LogP4.79
Rot. Bonds9

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

4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 20611356) has the molecular formula C30H29FN2O7S and a molecular weight of 580.63 g/mol. Its IUPAC name is 4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID20611356
Molecular FormulaC30H29FN2O7S
Molecular Weight580.63 g/mol
Exact Mass580.17
IUPAC Name4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCO[C@@H]1C[C@@H]2OC[C@@](c3cc(F)cc(OCCc4nc(-c5ccccc5)c(-c5ccc(S(N)(=O)=O)cc5)o4)c3)(C1)O2
InChIInChI=1S/C30H29FN2O7S/c1-36-24-16-27-38-18-30(17-24,40-27)21-13-22(31)15-23(14-21)37-12-11-26-33-28(19-5-3-2-4-6-19)29(39-26)20-7-9-25(10-8-20)41(32,34)35/h2-10,13-15,24,27H,11-12,16-18H2,1H3,(H2,32,34,35)/t24-,27-,30-/m1/s1
InChIKeyDJILWPGQATUYMD-UCVANPEUSA-N
XLogP4.79
TPSA123.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-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-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 20611356) is 4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is CO[C@@H]1C[C@@H]2OC[C@@](c3cc(F)cc(OCCc4nc(-c5ccccc5)c(-c5ccc(S(N)(=O)=O)cc5)o4)c3)(C1)O2.
What is the InChIKey of 4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is DJILWPGQATUYMD-UCVANPEUSA-N. The full InChI is InChI=1S/C30H29FN2O7S/c1-36-24-16-27-38-18-30(17-24,40-27)21-13-22(31)15-23(14-21)37-12-11-26-33-28(19-5-3-2-4-6-19)29(39-26)20-7-9-25(10-8-20)41(32,34)35/h2-10,13-15,24,27H,11-12,16-18H2,1H3,(H2,32,34,35)/t24-,27-,30-/m1/s1.
What are the key properties of 4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 580.63 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 20611356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).