2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C22H32Cl2N4O2S — CID 118722359

IUPAC2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C22H32Cl2N4O2S/c1-15-21(16(2)28(4)25-15)26-31(29,30)22-19(23)13-18(14-20(22)24)8-6-5-7-17-9-11-27(3)12-10-17/h13-14,17,26H,5-12H2,1-4H3
InChIKeyDEHACURWPDGJEE-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.20
Rot. Bonds8

About 2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 118722359) has the molecular formula C22H32Cl2N4O2S and a molecular weight of 487.50 g/mol. Its IUPAC name is 2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID118722359
Molecular FormulaC22H32Cl2N4O2S
Molecular Weight487.50 g/mol
Exact Mass486.16
IUPAC Name2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C22H32Cl2N4O2S/c1-15-21(16(2)28(4)25-15)26-31(29,30)22-19(23)13-18(14-20(22)24)8-6-5-7-17-9-11-27(3)12-10-17/h13-14,17,26H,5-12H2,1-4H3
InChIKeyDEHACURWPDGJEE-UHFFFAOYSA-N
XLogP5.20
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
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 2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 118722359) is 2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is DEHACURWPDGJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N4O2S/c1-15-21(16(2)28(4)25-15)26-31(29,30)22-19(23)13-18(14-20(22)24)8-6-5-7-17-9-11-27(3)12-10-17/h13-14,17,26H,5-12H2,1-4H3.
What are the key properties of 2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 487.50 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 118722359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).