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

C21H28N4O5S — CID 5309569

IUPACethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1
InChIInChI=1S/C21H28N4O5S/c1-5-30-21(27)16-8-6-10-18(12-16)22-20(26)17-9-7-11-25(13-17)31(28,29)19-14(2)23-24(4)15(19)3/h6,8,10,12,17H,5,7,9,11,13H2,1-4H3,(H,22,26)
InChIKeyXTUFZXUTTXCFRZ-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.25
Rot. Bonds6

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

ethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate (PubChem CID 5309569) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate
PubChem CID5309569
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nameethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1
InChIInChI=1S/C21H28N4O5S/c1-5-30-21(27)16-8-6-10-18(12-16)22-20(26)17-9-7-11-25(13-17)31(28,29)19-14(2)23-24(4)15(19)3/h6,8,10,12,17H,5,7,9,11,13H2,1-4H3,(H,22,26)
InChIKeyXTUFZXUTTXCFRZ-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 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate with MolForge

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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
methyl 3-{[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino}-4-methylbenzoate
CID 6466039
ethyl 2-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]amino}benzoate
CID 6466633
ethyl 3-{[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-methylphenyl)glycyl]amino}benzoate
CID 3236893
1,3-Dimethyl 5-{1-[(3,5-dimethyl-1H-pyrazol-4-YL)sulfonyl]piperidine-3-amido}benzene-1,3-dicarboxylate
CID 9551225
Ethyl 3-{3-[3,5-dimethyl-4-(piperidine-1-sulfonyl)-1H-pyrazol-1-YL]propanamido}benzoate
CID 16027731

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate (CID 5309569) is ethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1.
What is the InChIKey of ethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The InChIKey is XTUFZXUTTXCFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-5-30-21(27)16-8-6-10-18(12-16)22-20(26)17-9-7-11-25(13-17)31(28,29)19-14(2)23-24(4)15(19)3/h6,8,10,12,17H,5,7,9,11,13H2,1-4H3,(H,22,26).
What are the key properties of ethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
ethyl 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-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 3-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 5309569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).