ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate

C21H28N4O5S — CID 20855626

IUPACethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1
InChIInChI=1S/C21H28N4O5S/c1-5-30-21(27)17-6-8-18(9-7-17)22-20(26)16-10-12-25(13-11-16)31(28,29)19-14(2)23-24(4)15(19)3/h6-9,16H,5,10-13H2,1-4H3,(H,22,26)
InChIKeyMMHLGFMPEJQXPP-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.25
Rot. Bonds6

About ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate (PubChem CID 20855626) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate
PubChem CID20855626
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nameethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1
InChIInChI=1S/C21H28N4O5S/c1-5-30-21(27)17-6-8-18(9-7-17)22-20(26)16-10-12-25(13-11-16)31(28,29)19-14(2)23-24(4)15(19)3/h6-9,16H,5,10-13H2,1-4H3,(H,22,26)
InChIKeyMMHLGFMPEJQXPP-UHFFFAOYSA-N
XLogP2.25
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2078661
[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
ethyl 3-[({1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}carbonyl)amino]benzoate
CID 3236738
ethyl 4-{[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-methylphenyl)glycyl]amino}benzoate
CID 3237575
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
Ethyl 4-[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamido]benzoate
CID 20945213
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
ethyl 4-[({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate
CID 16193480
ethyl 4-{[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}benzoate
CID 16026493
Ethyl 4-[3-(3,5-dimethyl-1H-pyrazol-1-YL)butanamido]benzoate
CID 16026601

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate (CID 20855626) is ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The InChIKey is MMHLGFMPEJQXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-5-30-21(27)17-6-8-18(9-7-17)22-20(26)16-10-12-25(13-11-16)31(28,29)19-14(2)23-24(4)15(19)3/h6-9,16H,5,10-13H2,1-4H3,(H,22,26).
What are the key properties of ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate has a molecular weight of 448.55 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 20855626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).