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

C22H30N4O2S — CID 46179309

IUPAC4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(C#CCCC2CCN(C)CC2)cc1
InChIInChI=1S/C22H30N4O2S/c1-17-22(18(2)26(4)23-17)24-29(27,28)21-11-9-19(10-12-21)7-5-6-8-20-13-15-25(3)16-14-20/h9-12,20,24H,6,8,13-16H2,1-4H3
InChIKeyPIHLQGWRCBUZIG-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.31
Rot. Bonds5

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

4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 46179309) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID46179309
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(C#CCCC2CCN(C)CC2)cc1
InChIInChI=1S/C22H30N4O2S/c1-17-22(18(2)26(4)23-17)24-29(27,28)21-11-9-19(10-12-21)7-5-6-8-20-13-15-25(3)16-14-20/h9-12,20,24H,6,8,13-16H2,1-4H3
InChIKeyPIHLQGWRCBUZIG-UHFFFAOYSA-N
XLogP3.31
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 46179309) is 4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(C#CCCC2CCN(C)CC2)cc1.
What is the InChIKey of 4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is PIHLQGWRCBUZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-17-22(18(2)26(4)23-17)24-29(27,28)21-11-9-19(10-12-21)7-5-6-8-20-13-15-25(3)16-14-20/h9-12,20,24H,6,8,13-16H2,1-4H3.
What are the key properties of 4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 414.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpiperidin-4-yl)but-1-ynyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46179309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).