benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate

C20H21NO4S — CID 71659657

IUPACbenzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate
SMILESCc1ccc(S(=O)(=O)NC/C=C\C=C\C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO4S/c1-17-11-13-19(14-12-17)26(23,24)21-15-7-3-6-10-20(22)25-16-18-8-4-2-5-9-18/h2-14,21H,15-16H2,1H3/b7-3-,10-6+
InChIKeyROVGVZOXBGDFMN-PFWVIDTOSA-N
MW371.46 g/mol
LogP3.13
Rot. Bonds8

About benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate

benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate (PubChem CID 71659657) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate.

Molecular Properties

Compound Namebenzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate
PubChem CID71659657
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Namebenzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate
SMILESCc1ccc(S(=O)(=O)NC/C=C\C=C\C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO4S/c1-17-11-13-19(14-12-17)26(23,24)21-15-7-3-6-10-20(22)25-16-18-8-4-2-5-9-18/h2-14,21H,15-16H2,1H3/b7-3-,10-6+
InChIKeyROVGVZOXBGDFMN-PFWVIDTOSA-N
XLogP3.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(2Z,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide
CID 10519274
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
N-[(E)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 13215821
benzyl 2-[(3-methylphenyl)sulfonylamino]acetate
CID 3735123
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
2-[methyl(phenylmethoxycarbonyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoic acid
CID 162807181
N-[(Z)-8-hydroxyoct-2-en-6-ynyl]-4-methylbenzenesulfonamide
CID 122390713

Frequently Asked Questions

What is the IUPAC name of benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate?
The IUPAC name of benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate (CID 71659657) is benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate.
What is the SMILES notation for benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate?
The canonical SMILES for benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate is Cc1ccc(S(=O)(=O)NC/C=C\C=C\C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate?
The InChIKey is ROVGVZOXBGDFMN-PFWVIDTOSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-17-11-13-19(14-12-17)26(23,24)21-15-7-3-6-10-20(22)25-16-18-8-4-2-5-9-18/h2-14,21H,15-16H2,1H3/b7-3-,10-6+.
What are the key properties of benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate?
benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate has a molecular weight of 371.46 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate is sourced from PubChem (CID 71659657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).