6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione

C20H18Cl2N2O6S — CID 66935223

IUPAC6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1C=C1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2OC)C1=O
InChIInChI=1S/C20H18Cl2N2O6S/c1-29-16-5-3-14(21)8-12(16)7-13-10-23-19(25)11-24(20(13)26)31(27,28)18-6-4-15(22)9-17(18)30-2/h3-9H,10-11H2,1-2H3,(H,23,25)
InChIKeyBGYYHFRQBGLXCO-UHFFFAOYSA-N
MW485.35 g/mol
LogP2.74
Rot. Bonds5

About 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione

6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione (PubChem CID 66935223) has the molecular formula C20H18Cl2N2O6S and a molecular weight of 485.35 g/mol. Its IUPAC name is 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione
PubChem CID66935223
Molecular FormulaC20H18Cl2N2O6S
Molecular Weight485.35 g/mol
Exact Mass484.03
IUPAC Name6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1C=C1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2OC)C1=O
InChIInChI=1S/C20H18Cl2N2O6S/c1-29-16-5-3-14(21)8-12(16)7-13-10-23-19(25)11-24(20(13)26)31(27,28)18-6-4-15(22)9-17(18)30-2/h3-9H,10-11H2,1-2H3,(H,23,25)
InChIKeyBGYYHFRQBGLXCO-UHFFFAOYSA-N
XLogP2.74
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione (CID 66935223) is 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione is COc1ccc(Cl)cc1C=C1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2OC)C1=O.
What is the InChIKey of 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The InChIKey is BGYYHFRQBGLXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O6S/c1-29-16-5-3-14(21)8-12(16)7-13-10-23-19(25)11-24(20(13)26)31(27,28)18-6-4-15(22)9-17(18)30-2/h3-9H,10-11H2,1-2H3,(H,23,25).
What are the key properties of 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione?
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione has a molecular weight of 485.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 66935223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).