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

C16H14FNO4S — CID 70105794

IUPAC(E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(F)ccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C16H14FNO4S/c1-11-2-7-14(8-3-11)23(21,22)18-15-10-13(17)6-4-12(15)5-9-16(19)20/h2-10,18H,1H3,(H,19,20)/b9-5+
InChIKeyQFNKXPVEKLWXIE-WEVVVXLNSA-N
MW335.36 g/mol
LogP3.03
Rot. Bonds5

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

(E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 70105794) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is (E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID70105794
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name(E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(F)ccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C16H14FNO4S/c1-11-2-7-14(8-3-11)23(21,22)18-15-10-13(17)6-4-12(15)5-9-16(19)20/h2-10,18H,1H3,(H,19,20)/b9-5+
InChIKeyQFNKXPVEKLWXIE-WEVVVXLNSA-N
XLogP3.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.03
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

3-(3-{[(4-Methylphenyl)sulfonyl]amino}phenyl)acrylic acid
CID 737087
3-[3-(2,4,6-Trimethyl-benzenesulfonylamino)-phenyl]-acrylic acid
CID 681533
3-(3-Benzenesulfonylamino-phenyl)-acrylic acid
CID 749844
(E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 5934147
3-[4-(Biphenyl-4-sulfonylamino)-phenyl]-acrylic acid
CID 10861784
methyl (E)-3-[5-fluoro-2-(phenylsulfamoyl)phenyl]prop-2-enoate
CID 25011437
3-Fluoro-4-[(2-methylphenyl)sulfamoyl]benzoic acid
CID 72117289
ethyl (E)-3-[3-(p-tolylsulfonylamino)phenyl]prop-2-enoate
CID 118712491
(E)-N-hydroxy-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enamide
CID 171346196
(E)-3-[4-[(3,5-difluorophenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 171347676
Belinostat acid
CID 22492441
3-[4-(3-Trifluoromethyl-phenylsulfamoyl)-phenyl]-acrylic acid
CID 2345510

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid (CID 70105794) is (E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)Nc2cc(F)ccc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is QFNKXPVEKLWXIE-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H14FNO4S/c1-11-2-7-14(8-3-11)23(21,22)18-15-10-13(17)6-4-12(15)5-9-16(19)20/h2-10,18H,1H3,(H,19,20)/b9-5+.
What are the key properties of (E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70105794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).