2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid

C20H17ClN2O8S — CID 76588798

IUPAC2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
SMILESCOc1ccc(O)cc1C=C1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1=O
InChIInChI=1S/C20H17ClN2O8S/c1-31-17-5-2-13(24)7-11(17)6-12-9-22-18(25)10-23(19(12)26)32(29,30)14-3-4-16(21)15(8-14)20(27)28/h2-8,24H,9-10H2,1H3,(H,22,25)(H,27,28)
InChIKeyWOQREMPWZLDLPO-UHFFFAOYSA-N
MW480.88 g/mol
LogP1.48
Rot. Bonds5

About 2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid

2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid (PubChem CID 76588798) has the molecular formula C20H17ClN2O8S and a molecular weight of 480.88 g/mol. Its IUPAC name is 2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
PubChem CID76588798
Molecular FormulaC20H17ClN2O8S
Molecular Weight480.88 g/mol
Exact Mass480.04
IUPAC Name2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
SMILESCOc1ccc(O)cc1C=C1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1=O
InChIInChI=1S/C20H17ClN2O8S/c1-31-17-5-2-13(24)7-11(17)6-12-9-22-18(25)10-23(19(12)26)32(29,30)14-3-4-16(21)15(8-14)20(27)28/h2-8,24H,9-10H2,1H3,(H,22,25)(H,27,28)
InChIKeyWOQREMPWZLDLPO-UHFFFAOYSA-N
XLogP1.48
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.88
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[[6-[(5-chloro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid
CID 66935562
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(4-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66935223
6-[(5-chloro-2-methoxyphenyl)methylidene]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 66934914
4-(5-chlorothiophen-2-yl)sulfonyl-6-[(5-fluoro-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 66935366
(6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
CID 143236637
methyl 3-[[6-[(5-fluoro-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]propanoate
CID 66935035
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3513631
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
4-[4-amino-3-(piperazine-1-carbonyl)phenyl]sulfonyl-6-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane-2,5-dione
CID 67969005
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid?
The IUPAC name of 2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid (CID 76588798) is 2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid is COc1ccc(O)cc1C=C1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1=O.
What is the InChIKey of 2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid?
The InChIKey is WOQREMPWZLDLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O8S/c1-31-17-5-2-13(24)7-11(17)6-12-9-22-18(25)10-23(19(12)26)32(29,30)14-3-4-16(21)15(8-14)20(27)28/h2-8,24H,9-10H2,1H3,(H,22,25)(H,27,28).
What are the key properties of 2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid?
2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid has a molecular weight of 480.88 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[6-[(5-hydroxy-2-methoxyphenyl)methylidene]-3,7-dioxo-1,4-diazepan-1-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 76588798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).