azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione

C27H29ClN2O8S — CID 66934926

IUPACazepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCOCOc1ccc(CC2CN3C(=O)CC3(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1.O=C1CCNC(=O)CC1
InChIInChI=1S/C21H20ClNO6S.C6H9NO2/c1-28-13-29-17-6-2-14(3-7-17)10-15-12-23-19(24)11-21(23,20(15)25)30(26,27)18-8-4-16(22)5-9-18;8-5-1-2-6(9)7-4-3-5/h2-9,15H,10-13H2,1H3;1-4H2,(H,7,9)
InChIKeyZPSOAURGCURGMA-UHFFFAOYSA-N
MW577.06 g/mol
LogP2.32
Rot. Bonds7

About azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione

azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione (PubChem CID 66934926) has the molecular formula C27H29ClN2O8S and a molecular weight of 577.06 g/mol. Its IUPAC name is azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione.

Molecular Properties

Compound Nameazepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione
PubChem CID66934926
Molecular FormulaC27H29ClN2O8S
Molecular Weight577.06 g/mol
Exact Mass576.13
IUPAC Nameazepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCOCOc1ccc(CC2CN3C(=O)CC3(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1.O=C1CCNC(=O)CC1
InChIInChI=1S/C21H20ClNO6S.C6H9NO2/c1-28-13-29-17-6-2-14(3-7-17)10-15-12-23-19(24)11-21(23,20(15)25)30(26,27)18-8-4-16(22)5-9-18;8-5-1-2-6(9)7-4-3-5/h2-9,15H,10-13H2,1H3;1-4H2,(H,7,9)
InChIKeyZPSOAURGCURGMA-UHFFFAOYSA-N
XLogP2.32
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.06
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione?
The IUPAC name of azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione (CID 66934926) is azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione.
What is the SMILES notation for azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione?
The canonical SMILES for azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione is COCOc1ccc(CC2CN3C(=O)CC3(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1.O=C1CCNC(=O)CC1.
What is the InChIKey of azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione?
The InChIKey is ZPSOAURGCURGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6S.C6H9NO2/c1-28-13-29-17-6-2-14(3-7-17)10-15-12-23-19(24)11-21(23,20(15)25)30(26,27)18-8-4-16(22)5-9-18;8-5-1-2-6(9)7-4-3-5/h2-9,15H,10-13H2,1H3;1-4H2,(H,7,9).
What are the key properties of azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione?
azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione has a molecular weight of 577.06 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azepane-2,5-dione;5-(4-chlorophenyl)sulfonyl-3-[[4-(methoxymethoxy)phenyl]methyl]-1-azabicyclo[3.2.0]heptane-4,7-dione is sourced from PubChem (CID 66934926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).