(E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid

C14H12N2O4S — CID 5344094

IUPAC(E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C14H12N2O4S/c17-14(18)9-6-11-4-7-12(8-5-11)21(19,20)16-13-3-1-2-10-15-13/h1-10H,(H,15,16)(H,17,18)/b9-6+
InChIKeyXOVPATXFKXLUFH-RMKNXTFCSA-N
MW304.33 g/mol
LogP1.98
Rot. Bonds5

About (E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 5344094) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is (E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID5344094
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name(E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C14H12N2O4S/c17-14(18)9-6-11-4-7-12(8-5-11)21(19,20)16-13-3-1-2-10-15-13/h1-10H,(H,15,16)(H,17,18)/b9-6+
InChIKeyXOVPATXFKXLUFH-RMKNXTFCSA-N
XLogP1.98
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.98
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-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 6217942
(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid
CID 22986806
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
4-[[4-(pyridin-2-ylsulfamoyl)phenyl]sulfamoyl]benzoic acid
CID 4918646
2-[4-(pyridin-2-ylsulfamoyl)phenoxy]acetic acid
CID 43132249
4-amino-N-pyridin-2-ylbenzenesulfonamide;hydrochloride
CID 68756822
3-[4-[(2-acetylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4237126
4-amino-N-pyridin-2-ylbenzenesulfonamide;molecular nitrogen
CID 174728998
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
(E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2554303

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid (CID 5344094) is (E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of (E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is XOVPATXFKXLUFH-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-14(18)9-6-11-4-7-12(8-5-11)21(19,20)16-13-3-1-2-10-15-13/h1-10H,(H,15,16)(H,17,18)/b9-6+.
What are the key properties of (E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 304.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 5344094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).