5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione

C20H16Cl2N2O5S — CID 66934746

IUPAC5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCOc1ccc(Cl)cc1C=C1CN2C(=O)CC2(S(=O)(=O)c2ccc(Cl)c(N)c2)C1=O
InChIInChI=1S/C20H16Cl2N2O5S/c1-29-17-5-2-13(21)7-11(17)6-12-10-24-18(25)9-20(24,19(12)26)30(27,28)14-3-4-15(22)16(23)8-14/h2-8H,9-10,23H2,1H3
InChIKeyLEELSEAFTDAZBO-UHFFFAOYSA-N
MW467.33 g/mol
LogP2.95
Rot. Bonds4

About 5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione

5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione (PubChem CID 66934746) has the molecular formula C20H16Cl2N2O5S and a molecular weight of 467.33 g/mol. Its IUPAC name is 5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione.

Molecular Properties

Compound Name5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione
PubChem CID66934746
Molecular FormulaC20H16Cl2N2O5S
Molecular Weight467.33 g/mol
Exact Mass466.02
IUPAC Name5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione
SMILESCOc1ccc(Cl)cc1C=C1CN2C(=O)CC2(S(=O)(=O)c2ccc(Cl)c(N)c2)C1=O
InChIInChI=1S/C20H16Cl2N2O5S/c1-29-17-5-2-13(21)7-11(17)6-12-10-24-18(25)9-20(24,19(12)26)30(27,28)14-3-4-15(22)16(23)8-14/h2-8H,9-10,23H2,1H3
InChIKeyLEELSEAFTDAZBO-UHFFFAOYSA-N
XLogP2.95
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione?
The IUPAC name of 5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione (CID 66934746) is 5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione.
What is the SMILES notation for 5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione?
The canonical SMILES for 5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione is COc1ccc(Cl)cc1C=C1CN2C(=O)CC2(S(=O)(=O)c2ccc(Cl)c(N)c2)C1=O.
What is the InChIKey of 5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione?
The InChIKey is LEELSEAFTDAZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5S/c1-29-17-5-2-13(21)7-11(17)6-12-10-24-18(25)9-20(24,19(12)26)30(27,28)14-3-4-15(22)16(23)8-14/h2-8H,9-10,23H2,1H3.
What are the key properties of 5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione?
5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione has a molecular weight of 467.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methylidene]-1-azabicyclo[3.2.0]heptane-4,7-dione is sourced from PubChem (CID 66934746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).