ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate

C16H21NO4S — CID 3607440

IUPACethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate
SMILESC=C=CCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C16H21NO4S/c1-4-6-7-8-15(16(18)21-5-2)17-22(19,20)14-11-9-13(3)10-12-14/h6,9-12,15,17H,1,5,7-8H2,2-3H3
InChIKeyXRNCTMRLXZQGQP-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.33
Rot. Bonds8

About ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate

ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate (PubChem CID 3607440) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate
PubChem CID3607440
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate
SMILESC=C=CCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C16H21NO4S/c1-4-6-7-8-15(16(18)21-5-2)17-22(19,20)14-11-9-13(3)10-12-14/h6,9-12,15,17H,1,5,7-8H2,2-3H3
InChIKeyXRNCTMRLXZQGQP-UHFFFAOYSA-N
XLogP2.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate (CID 3607440) is ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate is C=C=CCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate?
The InChIKey is XRNCTMRLXZQGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-4-6-7-8-15(16(18)21-5-2)17-22(19,20)14-11-9-13(3)10-12-14/h6,9-12,15,17H,1,5,7-8H2,2-3H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate?
ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate has a molecular weight of 323.41 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonylamino]hepta-5,6-dienoate is sourced from PubChem (CID 3607440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).