3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid

C14H18FNO4S — CID 77017168

IUPAC3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
SMILESCC(C)(C)S(=O)(=O)NCc1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C14H18FNO4S/c1-14(2,3)21(19,20)16-9-11-8-10(4-6-12(11)15)5-7-13(17)18/h4-8,16H,9H2,1-3H3,(H,17,18)
InChIKeyADCPQAWOCQKWHG-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.14
Rot. Bonds5

About 3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid

3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid (PubChem CID 77017168) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
PubChem CID77017168
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
SMILESCC(C)(C)S(=O)(=O)NCc1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C14H18FNO4S/c1-14(2,3)21(19,20)16-9-11-8-10(4-6-12(11)15)5-7-13(17)18/h4-8,16H,9H2,1-3H3,(H,17,18)
InChIKeyADCPQAWOCQKWHG-UHFFFAOYSA-N
XLogP2.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.14
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-[(2,2-dimethylbutanoylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76953560
3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid
CID 76907547
3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76909883
(E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949674
(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 103166336
3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76907657
(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529793
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
1,1,1-trifluoro-N-[(2-fluoro-5-methylphenyl)methyl]methanesulfonamide
CID 66604301
(E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid
CID 116529925
(E)-3-[2-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid (CID 77017168) is 3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid is CC(C)(C)S(=O)(=O)NCc1cc(C=CC(=O)O)ccc1F.
What is the InChIKey of 3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is ADCPQAWOCQKWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-14(2,3)21(19,20)16-9-11-8-10(4-6-12(11)15)5-7-13(17)18/h4-8,16H,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid?
3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 77017168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).