4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid

C13H13F2NO4S — CID 79192554

IUPAC4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(Nc2ccccc2S(=O)(=O)C(F)F)C1
InChIInChI=1S/C13H13F2NO4S/c14-13(15)21(19,20)11-4-2-1-3-10(11)16-9-6-5-8(7-9)12(17)18/h1-6,8-9,13,16H,7H2,(H,17,18)
InChIKeyLNHSBUVGLPMXKK-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.12
Rot. Bonds5

About 4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid

4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79192554) has the molecular formula C13H13F2NO4S and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79192554
Molecular FormulaC13H13F2NO4S
Molecular Weight317.31 g/mol
Exact Mass317.05
IUPAC Name4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(Nc2ccccc2S(=O)(=O)C(F)F)C1
InChIInChI=1S/C13H13F2NO4S/c14-13(15)21(19,20)11-4-2-1-3-10(11)16-9-6-5-8(7-9)12(17)18/h1-6,8-9,13,16H,7H2,(H,17,18)
InChIKeyLNHSBUVGLPMXKK-UHFFFAOYSA-N
XLogP2.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 55049071
1-[4-[2-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-2-methylpropan-1-one
CID 133282595
4-[(2-cyanophenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
CID 79216600
2-(difluoromethylsulfonyl)-N-(2,3-dimethylcyclopentyl)aniline
CID 64922621
N-[2-(difluoromethylsulfonyl)phenyl]-2,2-dimethylpropanamide
CID 60630209
3-[2-(difluoromethylsulfonyl)anilino]-2,2-dimethylpropanoic acid
CID 115427654
(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid
CID 18657670
3,4-dichloro-N-[2-(difluoromethylsulfonyl)phenyl]benzamide
CID 8916740
2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912795
4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid
CID 79215953
4-[[2-(difluoromethylsulfonyl)anilino]methyl]cyclohexan-1-ol
CID 106129965
N-benzyl-2-[2-(difluoromethylsulfonyl)anilino]propanamide
CID 133298500

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid (CID 79192554) is 4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(Nc2ccccc2S(=O)(=O)C(F)F)C1.
What is the InChIKey of 4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is LNHSBUVGLPMXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4S/c14-13(15)21(19,20)11-4-2-1-3-10(11)16-9-6-5-8(7-9)12(17)18/h1-6,8-9,13,16H,7H2,(H,17,18).
What are the key properties of 4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid?
4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 317.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethylsulfonyl)anilino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79192554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).