methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate

C20H19BrN2O5S — CID 122675043

IUPACmethyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate
SMILESCOC(=O)CCc1coc2ccc(Br)cc2/c1=N\NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19BrN2O5S/c1-13-3-7-16(8-4-13)29(25,26)23-22-20-14(5-10-19(24)27-2)12-28-18-9-6-15(21)11-17(18)20/h3-4,6-9,11-12,23H,5,10H2,1-2H3/b22-20-
InChIKeyBWWPCWVGWHIOIN-XDOYNYLZSA-N
MW479.35 g/mol
LogP3.40
Rot. Bonds6

About methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate

methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate (PubChem CID 122675043) has the molecular formula C20H19BrN2O5S and a molecular weight of 479.35 g/mol. Its IUPAC name is methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate
PubChem CID122675043
Molecular FormulaC20H19BrN2O5S
Molecular Weight479.35 g/mol
Exact Mass478.02
IUPAC Namemethyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate
SMILESCOC(=O)CCc1coc2ccc(Br)cc2/c1=N\NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19BrN2O5S/c1-13-3-7-16(8-4-13)29(25,26)23-22-20-14(5-10-19(24)27-2)12-28-18-9-6-15(21)11-17(18)20/h3-4,6-9,11-12,23H,5,10H2,1-2H3/b22-20-
InChIKeyBWWPCWVGWHIOIN-XDOYNYLZSA-N
XLogP3.40
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
6-bromo-3-(4-methylphenyl)sulfonylchromen-4-one
CID 154714736
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827
dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate
CID 2798179
2-(6-bromo-2-methoxynaphthalen-1-yl)-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 4729780
methyl 3-(5-hydroxysulfonothioyl-2-methylphenyl)propanoate
CID 19778805
3-(6-methyl-4-oxochromen-3-yl)propanoic acid
CID 16643139
methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate
CID 10957585
(5-bromo-1-benzofuran-3-yl)methanol;ethane
CID 156725313
3-(5-methoxy-1-benzofuran-3-yl)propan-1-ol;4-methylbenzenesulfonic acid
CID 86752741
(4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
CID 18872439
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate?
The IUPAC name of methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate (CID 122675043) is methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate?
The canonical SMILES for methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate is COC(=O)CCc1coc2ccc(Br)cc2/c1=N\NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate?
The InChIKey is BWWPCWVGWHIOIN-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19BrN2O5S/c1-13-3-7-16(8-4-13)29(25,26)23-22-20-14(5-10-19(24)27-2)12-28-18-9-6-15(21)11-17(18)20/h3-4,6-9,11-12,23H,5,10H2,1-2H3/b22-20-.
What are the key properties of methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate?
methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate has a molecular weight of 479.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4Z)-6-bromo-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-3-yl]propanoate is sourced from PubChem (CID 122675043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).