N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

C20H28N4O4S — CID 5309213

IUPACN-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1
InChIInChI=1S/C20H28N4O4S/c1-5-28-18-10-8-17(9-11-18)21-20(25)16-7-6-12-24(13-16)29(26,27)19-14(2)22-23(4)15(19)3/h8-11,16H,5-7,12-13H2,1-4H3,(H,21,25)
InChIKeyLTABUOJJFCDFSO-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.48
Rot. Bonds6

About N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 5309213) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID5309213
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1
InChIInChI=1S/C20H28N4O4S/c1-5-28-18-10-8-17(9-11-18)21-20(25)16-7-6-12-24(13-16)29(26,27)19-14(2)22-23(4)15(19)3/h8-11,16H,5-7,12-13H2,1-4H3,(H,21,25)
InChIKeyLTABUOJJFCDFSO-UHFFFAOYSA-N
XLogP2.48
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 5309213) is N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is LTABUOJJFCDFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-5-28-18-10-8-17(9-11-18)21-20(25)16-7-6-12-24(13-16)29(26,27)19-14(2)22-23(4)15(19)3/h8-11,16H,5-7,12-13H2,1-4H3,(H,21,25).
What are the key properties of N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 5309213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).