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

C21H21ClN2O6S — CID 66934914

IUPAC6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1C=C1CNC(=O)CN(S(=O)(=O)c2cc(C)ccc2OC)C1=O
InChIInChI=1S/C21H21ClN2O6S/c1-13-4-6-18(30-3)19(8-13)31(27,28)24-12-20(25)23-11-15(21(24)26)9-14-10-16(22)5-7-17(14)29-2/h4-10H,11-12H2,1-3H3,(H,23,25)
InChIKeyMGGXXQAITDMPCU-UHFFFAOYSA-N
MW464.93 g/mol
LogP2.40
Rot. Bonds5

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

6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione (PubChem CID 66934914) has the molecular formula C21H21ClN2O6S and a molecular weight of 464.93 g/mol. Its IUPAC name is 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
PubChem CID66934914
Molecular FormulaC21H21ClN2O6S
Molecular Weight464.93 g/mol
Exact Mass464.08
IUPAC Name6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1C=C1CNC(=O)CN(S(=O)(=O)c2cc(C)ccc2OC)C1=O
InChIInChI=1S/C21H21ClN2O6S/c1-13-4-6-18(30-3)19(8-13)31(27,28)24-12-20(25)23-11-15(21(24)26)9-14-10-16(22)5-7-17(14)29-2/h4-10H,11-12H2,1-3H3,(H,23,25)
InChIKeyMGGXXQAITDMPCU-UHFFFAOYSA-N
XLogP2.40
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.40
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-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 76637776
2-chloro-5-[[6-[(5-chloro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
CID 66935562
4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 66934856
4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 66935366
2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
CID 76588798
1-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 151664784
methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate
CID 66935035
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
1-(4-chloro-2-methylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113076822
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
7-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089861

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The IUPAC name of 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione (CID 66934914) is 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione is COc1ccc(Cl)cc1C=C1CNC(=O)CN(S(=O)(=O)c2cc(C)ccc2OC)C1=O.
What is the InChIKey of 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The InChIKey is MGGXXQAITDMPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6S/c1-13-4-6-18(30-3)19(8-13)31(27,28)24-12-20(25)23-11-15(21(24)26)9-14-10-16(22)5-7-17(14)29-2/h4-10H,11-12H2,1-3H3,(H,23,25).
What are the key properties of 6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione has a molecular weight of 464.93 g/mol, XLogP of 2.40, 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-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 66934914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).