3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide

C21H30N4O4S — CID 108565223

IUPAC3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide
SMILESCc1ccc(C)c(OCC(=O)N2CCC(NS(=O)(=O)c3c(C)n[nH]c3C)CC2)c1C
InChIInChI=1S/C21H30N4O4S/c1-13-6-7-14(2)20(15(13)3)29-12-19(26)25-10-8-18(9-11-25)24-30(27,28)21-16(4)22-23-17(21)5/h6-7,18,24H,8-12H2,1-5H3,(H,22,23)
InChIKeyDPYRTZSVRQAMDY-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.30
Rot. Bonds6

About 3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide

3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide (PubChem CID 108565223) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide
PubChem CID108565223
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide
SMILESCc1ccc(C)c(OCC(=O)N2CCC(NS(=O)(=O)c3c(C)n[nH]c3C)CC2)c1C
InChIInChI=1S/C21H30N4O4S/c1-13-6-7-14(2)20(15(13)3)29-12-19(26)25-10-8-18(9-11-25)24-30(27,28)21-16(4)22-23-17(21)5/h6-7,18,24H,8-12H2,1-5H3,(H,22,23)
InChIKeyDPYRTZSVRQAMDY-UHFFFAOYSA-N
XLogP2.30
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1,2-oxazole-4-sulfonamide
CID 108565222
4-methyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide
CID 108565225
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 108565545
3,5-dimethyl-N-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-pyrazole-4-sulfonamide
CID 108565651
2-methyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108558496
3,5-dimethyl-N-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazole-4-sulfonamide
CID 108566855
3,5-dimethyl-N-(1-phenylpiperidin-4-yl)-1H-pyrazole-4-sulfonamide
CID 110735903
2-(4-chlorophenyl)-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108565232
2-methylpropyl N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108565236
N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553275
N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]naphthalene-1-carboxamide
CID 108554034
4-(trifluoromethyl)-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108558559

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide (CID 108565223) is 3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide is Cc1ccc(C)c(OCC(=O)N2CCC(NS(=O)(=O)c3c(C)n[nH]c3C)CC2)c1C.
What is the InChIKey of 3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide?
The InChIKey is DPYRTZSVRQAMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-13-6-7-14(2)20(15(13)3)29-12-19(26)25-10-8-18(9-11-25)24-30(27,28)21-16(4)22-23-17(21)5/h6-7,18,24H,8-12H2,1-5H3,(H,22,23).
What are the key properties of 3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide?
3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide has a molecular weight of 434.56 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 108565223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).