(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid

C13H17FN2O4S — CID 116529793

IUPAC(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCN(C)CCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O4S/c1-16(2)8-7-15-21(19,20)12-5-3-10(9-11(12)14)4-6-13(17)18/h3-6,9,15H,7-8H2,1-2H3,(H,17,18)/b6-4+
InChIKeyIBQJMFDWRPPKFZ-GQCTYLIASA-N
MW316.35 g/mol
LogP0.76
Rot. Bonds7

About (E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 116529793) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is (E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID116529793
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCN(C)CCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O4S/c1-16(2)8-7-15-21(19,20)12-5-3-10(9-11(12)14)4-6-13(17)18/h3-6,9,15H,7-8H2,1-2H3,(H,17,18)/b6-4+
InChIKeyIBQJMFDWRPPKFZ-GQCTYLIASA-N
XLogP0.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.76
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-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid
CID 116529913
(E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid
CID 116529925
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529873
3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 76906900
(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231086
3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 76947502
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid
CID 76906743
3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 77017168

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid (CID 116529793) is (E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid is CN(C)CCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is IBQJMFDWRPPKFZ-GQCTYLIASA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-16(2)8-7-15-21(19,20)12-5-3-10(9-11(12)14)4-6-13(17)18/h3-6,9,15H,7-8H2,1-2H3,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 316.35 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 116529793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).