3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid

C13H15NO6S — CID 76906569

IUPAC3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCCOC(=O)CS(=O)(=O)Nc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H15NO6S/c1-2-20-13(17)9-21(18,19)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-8,14H,2,9H2,1H3,(H,15,16)
InChIKeyLJVXGABJKRXKST-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.09
Rot. Bonds7

About 3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid

3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 76906569) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID76906569
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCCOC(=O)CS(=O)(=O)Nc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H15NO6S/c1-2-20-13(17)9-21(18,19)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-8,14H,2,9H2,1H3,(H,15,16)
InChIKeyLJVXGABJKRXKST-UHFFFAOYSA-N
XLogP1.09
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 78971626
(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid
CID 114959003
3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906606
3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
methyl 2-[(3-formylphenyl)sulfamoyl]acetate
CID 106913056
3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid
CID 54971920
(E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid
CID 53297643
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
5-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-hydroxybenzoic acid
CID 61456896
(E)-3-[3-(2-hydroxyethylamino)phenyl]prop-2-enoic acid
CID 143268431
ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
CID 79767666

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid (CID 76906569) is 3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid is CCOC(=O)CS(=O)(=O)Nc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is LJVXGABJKRXKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-2-20-13(17)9-21(18,19)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-8,14H,2,9H2,1H3,(H,15,16).
What are the key properties of 3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid?
3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 313.33 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).