[(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate

C27H24N2O6S — CID 100969058

IUPAC[(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate
SMILESCC(=O)N1C[C@H](OC(=O)c2ccccc2)C[C@]12C(=O)N(S(=O)(=O)c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C27H24N2O6S/c1-19(30)28-18-22(35-25(31)21-13-7-3-8-14-21)17-27(28)24(20-11-5-2-6-12-20)29(26(27)32)36(33,34)23-15-9-4-10-16-23/h2-16,22,24H,17-18H2,1H3/t22-,24-,27+/m1/s1
InChIKeyVHPCSIHVGLDDIO-GYZWWNDVSA-N
MW504.56 g/mol
LogP3.18
Rot. Bonds5

About [(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate

[(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate (PubChem CID 100969058) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is [(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate.

Molecular Properties

Compound Name[(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate
PubChem CID100969058
Molecular FormulaC27H24N2O6S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC Name[(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate
SMILESCC(=O)N1C[C@H](OC(=O)c2ccccc2)C[C@]12C(=O)N(S(=O)(=O)c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C27H24N2O6S/c1-19(30)28-18-22(35-25(31)21-13-7-3-8-14-21)17-27(28)24(20-11-5-2-6-12-20)29(26(27)32)36(33,34)23-15-9-4-10-16-23/h2-16,22,24H,17-18H2,1H3/t22-,24-,27+/m1/s1
InChIKeyVHPCSIHVGLDDIO-GYZWWNDVSA-N
XLogP3.18
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate?
The IUPAC name of [(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate (CID 100969058) is [(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate.
What is the SMILES notation for [(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate?
The canonical SMILES for [(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate is CC(=O)N1C[C@H](OC(=O)c2ccccc2)C[C@]12C(=O)N(S(=O)(=O)c1ccccc1)[C@@H]2c1ccccc1.
What is the InChIKey of [(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate?
The InChIKey is VHPCSIHVGLDDIO-GYZWWNDVSA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-19(30)28-18-22(35-25(31)21-13-7-3-8-14-21)17-27(28)24(20-11-5-2-6-12-20)29(26(27)32)36(33,34)23-15-9-4-10-16-23/h2-16,22,24H,17-18H2,1H3/t22-,24-,27+/m1/s1.
What are the key properties of [(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate?
[(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate has a molecular weight of 504.56 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate is sourced from PubChem (CID 100969058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).