(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid

C14H18FNO4S — CID 116529873

IUPAC(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCCN(C(C)C)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H18FNO4S/c1-4-16(10(2)3)21(19,20)13-7-5-11(9-12(13)15)6-8-14(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b8-6+
InChIKeyGNDVVDYRWQVTRT-SOFGYWHQSA-N
MW315.37 g/mol
LogP2.34
Rot. Bonds6

About (E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 116529873) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is (E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID116529873
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCCN(C(C)C)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H18FNO4S/c1-4-16(10(2)3)21(19,20)13-7-5-11(9-12(13)15)6-8-14(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b8-6+
InChIKeyGNDVVDYRWQVTRT-SOFGYWHQSA-N
XLogP2.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529793
(E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
CID 113226952
3-[3-chloro-4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907150
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
3-[3-chloro-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907027
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid
CID 76906743
(E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid
CID 116529925
3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974637
(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid
CID 116529913
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid (CID 116529873) is (E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid is CCN(C(C)C)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is GNDVVDYRWQVTRT-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-4-16(10(2)3)21(19,20)13-7-5-11(9-12(13)15)6-8-14(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 116529873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).