3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid

C12H14FNO4S — CID 174875867

IUPAC3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid
SMILESCCN(C(C)=CC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO4S/c1-3-14(9(2)8-12(15)16)19(17,18)11-6-4-10(13)5-7-11/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyWXPPVMAFEXWEIO-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.82
Rot. Bonds5

About 3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid

3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid (PubChem CID 174875867) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid.

Molecular Properties

Compound Name3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid
PubChem CID174875867
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid
SMILESCCN(C(C)=CC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO4S/c1-3-14(9(2)8-12(15)16)19(17,18)11-6-4-10(13)5-7-11/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyWXPPVMAFEXWEIO-UHFFFAOYSA-N
XLogP1.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenesulfonyl)-N-ethylacetamide
CID 138792566
4-fluoro-N-hydroxy-N-methylbenzenesulfonamide
CID 130971080
N-ethyl-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43453699
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(E)-4-[ethyl-(4-fluorophenyl)sulfonylamino]hex-3-en-2-ylidene]carbamimidate
CID 123734422
N-ethyl-4-fluoro-N-propylbenzenesulfonamide
CID 43414951
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
N-[3-(diethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 102992728
N-(4-acetamidophenyl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 2546752
4-fluoro-N,N-dihexylbenzenesulfonamide
CID 3650162
2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid
CID 131736601

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid?
The IUPAC name of 3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid (CID 174875867) is 3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid.
What is the SMILES notation for 3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid?
The canonical SMILES for 3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid is CCN(C(C)=CC(=O)O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid?
The InChIKey is WXPPVMAFEXWEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-3-14(9(2)8-12(15)16)19(17,18)11-6-4-10(13)5-7-11/h4-8H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid?
3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-fluorophenyl)sulfonylamino]but-2-enoic acid is sourced from PubChem (CID 174875867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).