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

C20H17ClF2N2O6S — CID 76637776

IUPAC4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(F)cc1C=C1CNC(=O)CN(S(=O)(=O)c2cc(F)c(Cl)cc2OC)C1=O
InChIInChI=1S/C20H17ClF2N2O6S/c1-30-16-4-3-13(22)6-11(16)5-12-9-24-19(26)10-25(20(12)27)32(28,29)18-8-15(23)14(21)7-17(18)31-2/h3-8H,9-10H2,1-2H3,(H,24,26)
InChIKeyFLERQGQWHOWGDG-UHFFFAOYSA-N
MW486.88 g/mol
LogP2.37
Rot. Bonds5

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

4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione (PubChem CID 76637776) has the molecular formula C20H17ClF2N2O6S and a molecular weight of 486.88 g/mol. Its IUPAC name is 4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
PubChem CID76637776
Molecular FormulaC20H17ClF2N2O6S
Molecular Weight486.88 g/mol
Exact Mass486.05
IUPAC Name4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(F)cc1C=C1CNC(=O)CN(S(=O)(=O)c2cc(F)c(Cl)cc2OC)C1=O
InChIInChI=1S/C20H17ClF2N2O6S/c1-30-16-4-3-13(22)6-11(16)5-12-9-24-19(26)10-25(20(12)27)32(28,29)18-8-15(23)14(21)7-17(18)31-2/h3-8H,9-10H2,1-2H3,(H,24,26)
InChIKeyFLERQGQWHOWGDG-UHFFFAOYSA-N
XLogP2.37
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 52.37
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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Related Compounds

6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66935223
4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 66935366
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66934914
methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate
CID 66935035
2-chloro-5-[[6-[(5-chloro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
CID 66935562
2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
CID 76588798
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
1-(5-chloro-2-methoxyphenyl)sulfonyl-6-fluoro-2,3-dihydroquinolin-4-one
CID 110406671
4-(5-chloro-2-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)piperazin-2-one
CID 110604529
4-(4-fluorophenyl)sulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 90589892
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 17018156
(6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 143236637

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
The IUPAC name of 4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione (CID 76637776) is 4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
The canonical SMILES for 4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione is COc1ccc(F)cc1C=C1CNC(=O)CN(S(=O)(=O)c2cc(F)c(Cl)cc2OC)C1=O.
What is the InChIKey of 4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
The InChIKey is FLERQGQWHOWGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O6S/c1-30-16-4-3-13(22)6-11(16)5-12-9-24-19(26)10-25(20(12)27)32(28,29)18-8-15(23)14(21)7-17(18)31-2/h3-8H,9-10H2,1-2H3,(H,24,26).
What are the key properties of 4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione has a molecular weight of 486.88 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 76637776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).