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

C31H27FN2O6S — CID 20611362

IUPAC4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCO[C@@H]1C[C@@H]2OC[C@@](c3cc(F)cc(CC#Cc4nc(-c5ccccc5)c(-c5ccc(S(N)(=O)=O)cc5)o4)c3)(C1)O2
InChIInChI=1S/C31H27FN2O6S/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,6,17-19H2,1H3,(H2,33,35,36)/t25-,28-,31-/m1/s1
InChIKeyNQRJVYKLKHVGNO-IWGZPIKUSA-N
MW574.63 g/mol
LogP4.77
Rot. Bonds6

About 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-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]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 20611362) has the molecular formula C31H27FN2O6S and a molecular weight of 574.63 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]prop-1-ynyl]-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]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID20611362
Molecular FormulaC31H27FN2O6S
Molecular Weight574.63 g/mol
Exact Mass574.16
IUPAC Name4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCO[C@@H]1C[C@@H]2OC[C@@](c3cc(F)cc(CC#Cc4nc(-c5ccccc5)c(-c5ccc(S(N)(=O)=O)cc5)o4)c3)(C1)O2
InChIInChI=1S/C31H27FN2O6S/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,6,17-19H2,1H3,(H2,33,35,36)/t25-,28-,31-/m1/s1
InChIKeyNQRJVYKLKHVGNO-IWGZPIKUSA-N
XLogP4.77
TPSA113.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-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]prop-1-ynyl]-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]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 20611362) is 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-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]prop-1-ynyl]-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]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is CO[C@@H]1C[C@@H]2OC[C@@](c3cc(F)cc(CC#Cc4nc(-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]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is NQRJVYKLKHVGNO-IWGZPIKUSA-N. The full InChI is InChI=1S/C31H27FN2O6S/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,6,17-19H2,1H3,(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]prop-1-ynyl]-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]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 574.63 g/mol, XLogP of 4.77, 6 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]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 20611362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).