4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione

C19H17ClN2O5S — CID 66934856

IUPAC4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione
SMILESCc1ccc(O)c(C=C2CNC(=O)CN(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C19H17ClN2O5S/c1-12-2-7-17(23)13(8-12)9-14-10-21-18(24)11-22(19(14)25)28(26,27)16-5-3-15(20)4-6-16/h2-9,23H,10-11H2,1H3,(H,21,24)
InChIKeyJHWHBZFNQQIPKE-UHFFFAOYSA-N
MW420.87 g/mol
LogP2.08
Rot. Bonds3

About 4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione

4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione (PubChem CID 66934856) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione
PubChem CID66934856
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Name4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione
SMILESCc1ccc(O)c(C=C2CNC(=O)CN(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C19H17ClN2O5S/c1-12-2-7-17(23)13(8-12)9-14-10-21-18(24)11-22(19(14)25)28(26,27)16-5-3-15(20)4-6-16/h2-9,23H,10-11H2,1H3,(H,21,24)
InChIKeyJHWHBZFNQQIPKE-UHFFFAOYSA-N
XLogP2.08
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66934914
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
4-(4-chloro-5-fluoro-2-methoxyphenyl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 76637776
4-(4-chlorophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
CID 1093239
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6795070
methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate
CID 66935035
(4E)-4-[(2-hydroxy-5-methylphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2299089
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2S)-N-(3-acetylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080780
2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 57326435

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione (CID 66934856) is 4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione is Cc1ccc(O)c(C=C2CNC(=O)CN(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione?
The InChIKey is JHWHBZFNQQIPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c1-12-2-7-17(23)13(8-12)9-14-10-21-18(24)11-22(19(14)25)28(26,27)16-5-3-15(20)4-6-16/h2-9,23H,10-11H2,1H3,(H,21,24).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione?
4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione has a molecular weight of 420.87 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-6-[(2-hydroxy-5-methylphenyl)methylidene]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 66934856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).