(E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid

C14H16FNO4S — CID 116529925

IUPAC(E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCC1CC1CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H16FNO4S/c1-9-6-11(9)8-16-21(19,20)13-4-2-10(7-12(13)15)3-5-14(17)18/h2-5,7,9,11,16H,6,8H2,1H3,(H,17,18)/b5-3+
InChIKeyPDGKDYTWZVXSNX-HWKANZROSA-N
MW313.35 g/mol
LogP1.86
Rot. Bonds6

About (E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 116529925) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid
PubChem CID116529925
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name(E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCC1CC1CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H16FNO4S/c1-9-6-11(9)8-16-21(19,20)13-4-2-10(7-12(13)15)3-5-14(17)18/h2-5,7,9,11,16H,6,8H2,1H3,(H,17,18)/b5-3+
InChIKeyPDGKDYTWZVXSNX-HWKANZROSA-N
XLogP1.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529793
(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid
CID 116529913
3-amino-2,4-difluoro-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 107343819
2-amino-4-fluoro-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 113463613
cis-(1R,2R)-2-[[(2,4,5-trifluorophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 166298336
(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231086
(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529873
3-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76909521
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 77017168
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid (CID 116529925) is (E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid is CC1CC1CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is PDGKDYTWZVXSNX-HWKANZROSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-9-6-11(9)8-16-21(19,20)13-4-2-10(7-12(13)15)3-5-14(17)18/h2-5,7,9,11,16H,6,8H2,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 313.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 116529925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).