(E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid

C16H15NO5S — CID 53297643

IUPAC(E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1ccc(OS(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO5S/c1-12-5-8-15(9-6-12)22-23(20,21)17-14-4-2-3-13(11-14)7-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-7+
InChIKeyIEBSZINTPFDAHK-JXMROGBWSA-N
MW333.37 g/mol
LogP2.83
Rot. Bonds6

About (E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 53297643) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID53297643
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1ccc(OS(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO5S/c1-12-5-8-15(9-6-12)22-23(20,21)17-14-4-2-3-13(11-14)7-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-7+
InChIKeyIEBSZINTPFDAHK-JXMROGBWSA-N
XLogP2.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid
CID 114959003
3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906569
3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid
CID 54971920
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 78971626
3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906606
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid (CID 53297643) is (E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid is Cc1ccc(OS(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1.
What is the InChIKey of (E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is IEBSZINTPFDAHK-JXMROGBWSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-12-5-8-15(9-6-12)22-23(20,21)17-14-4-2-3-13(11-14)7-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-7+.
What are the key properties of (E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 53297643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).