(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid

C14H19NO4S — CID 81291331

IUPAC(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCCCS(=O)(=O)Nc1ccc(/C=C/C(=O)O)cc1CC
InChIInChI=1S/C14H19NO4S/c1-3-9-20(18,19)15-13-7-5-11(6-8-14(16)17)10-12(13)4-2/h5-8,10,15H,3-4,9H2,1-2H3,(H,16,17)/b8-6+
InChIKeyHHTQSRVIKZWNJP-SOFGYWHQSA-N
MW297.38 g/mol
LogP2.50
Rot. Bonds7

About (E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid

(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid (PubChem CID 81291331) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
PubChem CID81291331
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCCCS(=O)(=O)Nc1ccc(/C=C/C(=O)O)cc1CC
InChIInChI=1S/C14H19NO4S/c1-3-9-20(18,19)15-13-7-5-11(6-8-14(16)17)10-12(13)4-2/h5-8,10,15H,3-4,9H2,1-2H3,(H,16,17)/b8-6+
InChIKeyHHTQSRVIKZWNJP-SOFGYWHQSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 78971626
(E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid
CID 81290321
3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76994207
(E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 107940826
(E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid
CID 81288227
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580382
3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid
CID 81292251

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid (CID 81291331) is (E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid is CCCS(=O)(=O)Nc1ccc(/C=C/C(=O)O)cc1CC.
What is the InChIKey of (E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid?
The InChIKey is HHTQSRVIKZWNJP-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-9-20(18,19)15-13-7-5-11(6-8-14(16)17)10-12(13)4-2/h5-8,10,15H,3-4,9H2,1-2H3,(H,16,17)/b8-6+.
What are the key properties of (E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 81291331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).