N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide

C17H20FNO3S — CID 143289124

IUPACN-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide
SMILESC=C(/C=C\C(F)=C/C)c1ccc(S(C)(=O)=O)cc1C(=O)NCC
InChIInChI=1S/C17H20FNO3S/c1-5-13(18)8-7-12(3)15-10-9-14(23(4,21)22)11-16(15)17(20)19-6-2/h5,7-11H,3,6H2,1-2,4H3,(H,19,20)/b8-7-,13-5+
InChIKeyPYOZVABKHZVUGK-XYGSGGKESA-N
MW337.42 g/mol
LogP3.28
Rot. Bonds6

About N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide

N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide (PubChem CID 143289124) has the molecular formula C17H20FNO3S and a molecular weight of 337.42 g/mol. Its IUPAC name is N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide
PubChem CID143289124
Molecular FormulaC17H20FNO3S
Molecular Weight337.42 g/mol
Exact Mass337.11
IUPAC NameN-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide
SMILESC=C(/C=C\C(F)=C/C)c1ccc(S(C)(=O)=O)cc1C(=O)NCC
InChIInChI=1S/C17H20FNO3S/c1-5-13(18)8-7-12(3)15-10-9-14(23(4,21)22)11-16(15)17(20)19-6-2/h5,7-11H,3,6H2,1-2,4H3,(H,19,20)/b8-7-,13-5+
InChIKeyPYOZVABKHZVUGK-XYGSGGKESA-N
XLogP3.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide?
The IUPAC name of N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide (CID 143289124) is N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide.
What is the SMILES notation for N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide?
The canonical SMILES for N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide is C=C(/C=C\C(F)=C/C)c1ccc(S(C)(=O)=O)cc1C(=O)NCC.
What is the InChIKey of N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide?
The InChIKey is PYOZVABKHZVUGK-XYGSGGKESA-N. The full InChI is InChI=1S/C17H20FNO3S/c1-5-13(18)8-7-12(3)15-10-9-14(23(4,21)22)11-16(15)17(20)19-6-2/h5,7-11H,3,6H2,1-2,4H3,(H,19,20)/b8-7-,13-5+.
What are the key properties of N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide?
N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide has a molecular weight of 337.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 143289124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).