ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate

C20H26N4O5S — CID 3236738

IUPACethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1
InChIInChI=1S/C20H26N4O5S/c1-4-29-20(26)15-7-5-9-17(11-15)21-19(25)16-8-6-10-24(12-16)30(27,28)18-13(2)22-23-14(18)3/h5,7,9,11,16H,4,6,8,10,12H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyVEEXTAKKUURUIA-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.24
Rot. Bonds6

About ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate

ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 3236738) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID3236738
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Nameethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1
InChIInChI=1S/C20H26N4O5S/c1-4-29-20(26)15-7-5-9-17(11-15)21-19(25)16-8-6-10-24(12-16)30(27,28)18-13(2)22-23-14(18)3/h5,7,9,11,16H,4,6,8,10,12H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyVEEXTAKKUURUIA-UHFFFAOYSA-N
XLogP2.24
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate (CID 3236738) is ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1.
What is the InChIKey of ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is VEEXTAKKUURUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-4-29-20(26)15-7-5-9-17(11-15)21-19(25)16-8-6-10-24(12-16)30(27,28)18-13(2)22-23-14(18)3/h5,7,9,11,16H,4,6,8,10,12H2,1-3H3,(H,21,25)(H,22,23).
What are the key properties of ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?
ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 434.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 3236738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).