[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C22H25FN2O5S — CID 4550360

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c1
InChIInChI=1S/C22H25FN2O5S/c1-25(2)31(28,29)17-9-7-8-16(14-17)24-20(26)15-30-21(27)22(12-5-6-13-22)18-10-3-4-11-19(18)23/h3-4,7-11,14H,5-6,12-13,15H2,1-2H3,(H,24,26)
InChIKeySXIDTKNMFJLQRQ-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.07
Rot. Bonds7

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 4550360) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID4550360
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c1
InChIInChI=1S/C22H25FN2O5S/c1-25(2)31(28,29)17-9-7-8-16(14-17)24-20(26)15-30-21(27)22(12-5-6-13-22)18-10-3-4-11-19(18)23/h3-4,7-11,14H,5-6,12-13,15H2,1-2H3,(H,24,26)
InChIKeySXIDTKNMFJLQRQ-UHFFFAOYSA-N
XLogP3.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3519434
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 3947818
[2-(3-Methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 9110341
1-(2-Fluorophenyl)-1-cyclopentanecarboxylic acid [2-oxo-2-(4-sulfamoylanilino)ethyl] ester
CID 2389343
1-(4-Fluorophenyl)-1-cyclopentanecarboxylic acid [2-oxo-2-(4-sulfamoylanilino)ethyl] ester
CID 2418189
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423
[2-Oxo-2-(3-sulfamoylanilino)ethyl] cyclohexanecarboxylate
CID 3359578
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3910863
[2-(5-Morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 3918520
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3976510
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4039919
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 4131649

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 4550360) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is SXIDTKNMFJLQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-25(2)31(28,29)17-9-7-8-16(14-17)24-20(26)15-30-21(27)22(12-5-6-13-22)18-10-3-4-11-19(18)23/h3-4,7-11,14H,5-6,12-13,15H2,1-2H3,(H,24,26).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 4550360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).