methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate

C25H21N3O6S — CID 17268553

IUPACmethyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C25H21N3O6S/c1-33-25(30)19-6-2-18(3-7-19)16-34-22-10-4-17(5-11-22)14-20(15-26)24(29)28-21-8-12-23(13-9-21)35(27,31)32/h2-14H,16H2,1H3,(H,28,29)(H2,27,31,32)/b20-14+
InChIKeyZMJPVVBAYGHCPQ-XSFVSMFZSA-N
MW491.53 g/mol
LogP3.25
Rot. Bonds8

About methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 17268553) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
PubChem CID17268553
Molecular FormulaC25H21N3O6S
Molecular Weight491.53 g/mol
Exact Mass491.12
IUPAC Namemethyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C25H21N3O6S/c1-33-25(30)19-6-2-18(3-7-19)16-34-22-10-4-17(5-11-22)14-20(15-26)24(29)28-21-8-12-23(13-9-21)35(27,31)32/h2-14H,16H2,1H3,(H,28,29)(H2,27,31,32)/b20-14+
InChIKeyZMJPVVBAYGHCPQ-XSFVSMFZSA-N
XLogP3.25
TPSA148.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070982
[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 3137911
[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
CID 1070909
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17279964
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126071456
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070943
2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070945

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate (CID 17268553) is methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is ZMJPVVBAYGHCPQ-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-33-25(30)19-6-2-18(3-7-19)16-34-22-10-4-17(5-11-22)14-20(15-26)24(29)28-21-8-12-23(13-9-21)35(27,31)32/h2-14H,16H2,1H3,(H,28,29)(H2,27,31,32)/b20-14+.
What are the key properties of methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate has a molecular weight of 491.53 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 17268553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).