[2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate

C20H22FNO5S — CID 8676797

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NCCCC(=O)OCC(=O)c2cccc(F)c2)cc1C
InChIInChI=1S/C20H22FNO5S/c1-14-8-9-18(11-15(14)2)28(25,26)22-10-4-7-20(24)27-13-19(23)16-5-3-6-17(21)12-16/h3,5-6,8-9,11-12,22H,4,7,10,13H2,1-2H3
InChIKeyGNPUJOYOWYPTPT-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.93
Rot. Bonds9

About [2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate

[2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate (PubChem CID 8676797) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate
PubChem CID8676797
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NCCCC(=O)OCC(=O)c2cccc(F)c2)cc1C
InChIInChI=1S/C20H22FNO5S/c1-14-8-9-18(11-15(14)2)28(25,26)22-10-4-7-20(24)27-13-19(23)16-5-3-6-17(21)12-16/h3,5-6,8-9,11-12,22H,4,7,10,13H2,1-2H3
InChIKeyGNPUJOYOWYPTPT-UHFFFAOYSA-N
XLogP2.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate with MolForge

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 8676628
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 8676800
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234491
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
CID 7993662
phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978357
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 4784579
[2-(3-fluorophenyl)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8676077
(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234432
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8676079
[2-(3-fluorophenyl)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 8676064
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569957

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate (CID 8676797) is [2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)NCCCC(=O)OCC(=O)c2cccc(F)c2)cc1C.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate?
The InChIKey is GNPUJOYOWYPTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-14-8-9-18(11-15(14)2)28(25,26)22-10-4-7-20(24)27-13-19(23)16-5-3-6-17(21)12-16/h3,5-6,8-9,11-12,22H,4,7,10,13H2,1-2H3.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate?
[2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate has a molecular weight of 407.46 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 8676797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).