3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid

C13H14FNO4S — CID 77052484

IUPAC3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NS(=O)(=O)CC2CC2)c(F)c1
InChIInChI=1S/C13H14FNO4S/c14-11-7-9(4-6-13(16)17)3-5-12(11)15-20(18,19)8-10-1-2-10/h3-7,10,15H,1-2,8H2,(H,16,17)
InChIKeyWZLZPRBQTGXNPW-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.08
Rot. Bonds6

About 3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid

3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 77052484) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
PubChem CID77052484
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NS(=O)(=O)CC2CC2)c(F)c1
InChIInChI=1S/C13H14FNO4S/c14-11-7-9(4-6-13(16)17)3-5-12(11)15-20(18,19)8-10-1-2-10/h3-7,10,15H,1-2,8H2,(H,16,17)
InChIKeyWZLZPRBQTGXNPW-UHFFFAOYSA-N
XLogP2.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.08
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-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid
CID 77052404
(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 109375031
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77052504
3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid
CID 76906743
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 114157756
(E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid
CID 107692338
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 81291331
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
CID 76907482

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid (CID 77052484) is 3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NS(=O)(=O)CC2CC2)c(F)c1.
What is the InChIKey of 3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is WZLZPRBQTGXNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S/c14-11-7-9(4-6-13(16)17)3-5-12(11)15-20(18,19)8-10-1-2-10/h3-7,10,15H,1-2,8H2,(H,16,17).
What are the key properties of 3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid?
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 299.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 77052484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).