2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid

C12H14FNO4S — CID 79262118

IUPAC2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H14FNO4S/c1-2-7-14(8-12(15)16)19(17,18)9-10-3-5-11(13)6-4-10/h2-6H,1,7-9H2,(H,15,16)
InChIKeyZWUHJXVACSSZNB-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.23
Rot. Bonds7

About 2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid

2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid (PubChem CID 79262118) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid
PubChem CID79262118
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H14FNO4S/c1-2-7-14(8-12(15)16)19(17,18)9-10-3-5-11(13)6-4-10/h2-6H,1,7-9H2,(H,15,16)
InChIKeyZWUHJXVACSSZNB-UHFFFAOYSA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Phenylethenesulfonamido)acetic acid
CID 723005
2-[Prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
CID 4268030
[(Benzylsulfonyl)amino]acetic acid
CID 227303
2-(N-methyl2-phenylethenesulfonamido)acetic acid
CID 2526698
N-benzyl-N-(methylsulfonyl)glycine
CID 300151
Cambridge id 6664581
CID 705727
{(Carboxymethyl)[(4-methylphenyl)sulfonyl]amino}acetic acid
CID 780872
[Methyl-(toluene-4-sulfonyl)-amino]-acetic acid
CID 802555
(Methanesulfonyl-phenethyl-amino)-acetic acid
CID 977225
N-Phenethyl-N-[(trifluoromethyl)sulfonyl]glycine
CID 15818647
2-(4-Methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid
CID 45106365
N-(4-fluorobenzyl)-N-(methylsulfonyl)glycine
CID 308231

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid (CID 79262118) is 2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is ZWUHJXVACSSZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-2-7-14(8-12(15)16)19(17,18)9-10-3-5-11(13)6-4-10/h2-6H,1,7-9H2,(H,15,16).
What are the key properties of 2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid?
2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 287.31 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79262118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).