4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C21H32N4O3S — CID 58561195

IUPAC4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCOC2CCN(C)CC2)cc1
InChIInChI=1S/C21H32N4O3S/c1-16-21(17(2)25(4)22-16)23-29(26,27)20-9-7-18(8-10-20)6-5-15-28-19-11-13-24(3)14-12-19/h7-10,19,23H,5-6,11-15H2,1-4H3
InChIKeyRKOABBUIRPYUAI-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.88
Rot. Bonds8

About 4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561195) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561195
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCOC2CCN(C)CC2)cc1
InChIInChI=1S/C21H32N4O3S/c1-16-21(17(2)25(4)22-16)23-29(26,27)20-9-7-18(8-10-20)6-5-15-28-19-11-13-24(3)14-12-19/h7-10,19,23H,5-6,11-15H2,1-4H3
InChIKeyRKOABBUIRPYUAI-UHFFFAOYSA-N
XLogP2.88
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US9156811, Ddd100169
CID 58561125
US9156811, Ddd86212
CID 58561096
US9156811, Ddd88196
CID 58561193
US9156811, Ddd90023
CID 58561235
US9156811, Ddd99760
CID 58561256
US9156811, Ddd88191
CID 58561258
US9156811, Ddd99758
CID 58561292
US9156811, Ddd88559
CID 58561335
US9156811, Ddd99830
CID 117905351
4-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 895190
US9156811, Ddd100803
CID 46179204
US9156811, Ddd99761
CID 46179309

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561195) is 4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCOC2CCN(C)CC2)cc1.
What is the InChIKey of 4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is RKOABBUIRPYUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-16-21(17(2)25(4)22-16)23-29(26,27)20-9-7-18(8-10-20)6-5-15-28-19-11-13-24(3)14-12-19/h7-10,19,23H,5-6,11-15H2,1-4H3.
What are the key properties of 4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 420.58 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).