ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate

C24H33NO4S — CID 132938921

IUPACethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate
SMILESC=C=C(CCC)CN(CC(=C=C(C)C)CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H33NO4S/c1-7-10-21(8-2)17-25(30(27,28)23-13-11-20(6)12-14-23)18-22(15-19(4)5)16-24(26)29-9-3/h11-14H,2,7,9-10,16-18H2,1,3-6H3
InChIKeyFWKBFKIYMKYMCV-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.94
Rot. Bonds11

About ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate

ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate (PubChem CID 132938921) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate.

Molecular Properties

Compound Nameethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate
PubChem CID132938921
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Nameethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate
SMILESC=C=C(CCC)CN(CC(=C=C(C)C)CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H33NO4S/c1-7-10-21(8-2)17-25(30(27,28)23-13-11-20(6)12-14-23)18-22(15-19(4)5)16-24(26)29-9-3/h11-14H,2,7,9-10,16-18H2,1,3-6H3
InChIKeyFWKBFKIYMKYMCV-UHFFFAOYSA-N
XLogP4.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate?
The IUPAC name of ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate (CID 132938921) is ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate.
What is the SMILES notation for ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate?
The canonical SMILES for ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate is C=C=C(CCC)CN(CC(=C=C(C)C)CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate?
The InChIKey is FWKBFKIYMKYMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-7-10-21(8-2)17-25(30(27,28)23-13-11-20(6)12-14-23)18-22(15-19(4)5)16-24(26)29-9-3/h11-14H,2,7,9-10,16-18H2,1,3-6H3.
What are the key properties of ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate?
ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate has a molecular weight of 431.60 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-ethenylidenepentyl-(4-methylphenyl)sulfonylamino]methyl]-5-methylhexa-3,4-dienoate is sourced from PubChem (CID 132938921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).