3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid

C13H15NO6S — CID 76906606

IUPAC3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H15NO6S/c1-9(13(17)20-2)21(18,19)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-9,14H,1-2H3,(H,15,16)
InChIKeyWUBZFZLGWWXQGP-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.09
Rot. Bonds6

About 3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid

3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 76906606) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID76906606
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H15NO6S/c1-9(13(17)20-2)21(18,19)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-9,14H,1-2H3,(H,15,16)
InChIKeyWUBZFZLGWWXQGP-UHFFFAOYSA-N
XLogP1.09
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid
CID 114959003
methyl 2-[(3-aminophenyl)sulfamoyl]propanoate
CID 54951310
3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906569
3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid
CID 54971920
(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 78971626
(E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid
CID 53297643
(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339681
methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate
CID 67019599
(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340549
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid (CID 76906606) is 3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid is COC(=O)C(C)S(=O)(=O)Nc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is WUBZFZLGWWXQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-9(13(17)20-2)21(18,19)14-11-5-3-4-10(8-11)6-7-12(15)16/h3-9,14H,1-2H3,(H,15,16).
What are the key properties of 3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid?
3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 313.33 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).