[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C25H28N4O5S — CID 2078661

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1
InChIInChI=1S/C25H28N4O5S/c1-18-16-19(2)29(27-18)22-10-6-20(7-11-22)25(31)34-17-24(30)26-21-8-12-23(13-9-21)35(32,33)28-14-4-3-5-15-28/h6-13,16H,3-5,14-15,17H2,1-2H3,(H,26,30)
InChIKeyJCEOLWDWWAQMKL-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.46
Rot. Bonds7

About [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2078661) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2078661
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1
InChIInChI=1S/C25H28N4O5S/c1-18-16-19(2)29(27-18)22-10-6-20(7-11-22)25(31)34-17-24(30)26-21-8-12-23(13-9-21)35(32,33)28-14-4-3-5-15-28/h6-13,16H,3-5,14-15,17H2,1-2H3,(H,26,30)
InChIKeyJCEOLWDWWAQMKL-UHFFFAOYSA-N
XLogP3.46
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2080388
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2402009
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3000069
ethyl 4-{[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-methylphenyl)glycyl]amino}benzoate
CID 3237575
4-(3,5-dimethyl-1-pyrazolyl)-N-[2-methoxy-5-(4-morpholinylsulfonyl)phenyl]benzamide
CID 3538139
4-(3,5-dimethylpyrazol-1-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4162856
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 5021511
Ethyl 4-{2-[N-(4-methylphenyl)1,3,5-trimethyl-1H-pyrazole-4-sulfonamido]acetamido}benzoate
CID 9550312
Methyl 4-{2-[N-(4-methylphenyl)1,3,5-trimethyl-1H-pyrazole-4-sulfonamido]acetamido}benzoate
CID 9551629
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2078661) is [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is JCEOLWDWWAQMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-18-16-19(2)29(27-18)22-10-6-20(7-11-22)25(31)34-17-24(30)26-21-8-12-23(13-9-21)35(32,33)28-14-4-3-5-15-28/h6-13,16H,3-5,14-15,17H2,1-2H3,(H,26,30).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 496.59 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2078661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).