4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C21H32N4O2S — CID 58561256

IUPAC4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCCC2CCNCC2)cc1
InChIInChI=1S/C21H32N4O2S/c1-16-21(17(2)25(3)23-16)24-28(26,27)20-10-8-18(9-11-20)6-4-5-7-19-12-14-22-15-13-19/h8-11,19,22,24H,4-7,12-15H2,1-3H3
InChIKeySEWQUULKELVECC-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.55
Rot. Bonds8

About 4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561256) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561256
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCCC2CCNCC2)cc1
InChIInChI=1S/C21H32N4O2S/c1-16-21(17(2)25(3)23-16)24-28(26,27)20-10-8-18(9-11-20)6-4-5-7-19-12-14-22-15-13-19/h8-11,19,22,24H,4-7,12-15H2,1-3H3
InChIKeySEWQUULKELVECC-UHFFFAOYSA-N
XLogP3.55
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561256) is 4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCCC2CCNCC2)cc1.
What is the InChIKey of 4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is SEWQUULKELVECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-16-21(17(2)25(3)23-16)24-28(26,27)20-10-8-18(9-11-20)6-4-5-7-19-12-14-22-15-13-19/h8-11,19,22,24H,4-7,12-15H2,1-3H3.
What are the key properties of 4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 404.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).