ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate

C22H22ClNO4S — CID 11384927

IUPACethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C(C)=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClNO4S/c1-3-28-22(25)7-5-4-6-17(2)16-18-8-12-20(13-9-18)24-29(26,27)21-14-10-19(23)11-15-21/h4-16,24H,3H2,1-2H3/b6-4+,7-5+,17-16+
InChIKeyCTDYMLBJLIJCJL-LSOVFIMWSA-N
MW431.94 g/mol
LogP5.22
Rot. Bonds8

About ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate

ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate (PubChem CID 11384927) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate
PubChem CID11384927
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Nameethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C(C)=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClNO4S/c1-3-28-22(25)7-5-4-6-17(2)16-18-8-12-20(13-9-18)24-29(26,27)21-14-10-19(23)11-15-21/h4-16,24H,3H2,1-2H3/b6-4+,7-5+,17-16+
InChIKeyCTDYMLBJLIJCJL-LSOVFIMWSA-N
XLogP5.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.22
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

ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate
CID 72747886
(2E,4E)-5-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoic acid
CID 11176374
(2E,4E)-5-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide
CID 10249964
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35940805
ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35951214
ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 3367532
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
4-[(4-chlorophenyl)sulfamoyl]benzamide
CID 27187051
ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate
CID 25352936
N-(4-chlorophenyl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22202641
ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoate
CID 1228409
3-(4-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4052068

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate (CID 11384927) is ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate is CCOC(=O)/C=C/C=C/C(C)=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate?
The InChIKey is CTDYMLBJLIJCJL-LSOVFIMWSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-3-28-22(25)7-5-4-6-17(2)16-18-8-12-20(13-9-18)24-29(26,27)21-14-10-19(23)11-15-21/h4-16,24H,3H2,1-2H3/b6-4+,7-5+,17-16+.
What are the key properties of ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate?
ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate has a molecular weight of 431.94 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 11384927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).