4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine

C19H25Cl2N3O3S — CID 72549548

IUPAC4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine
SMILESCCc1nn(C)c(CC)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H25Cl2N3O3S/c1-4-16-19(17(5-2)23(3)22-16)28(25,26)24-10-8-14(9-11-24)27-18-7-6-13(20)12-15(18)21/h6-7,12,14H,4-5,8-11H2,1-3H3
InChIKeyYJHPFQHKOBNEJT-UHFFFAOYSA-N
MW446.40 g/mol
LogP4.08
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine

4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72549548) has the molecular formula C19H25Cl2N3O3S and a molecular weight of 446.40 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72549548
Molecular FormulaC19H25Cl2N3O3S
Molecular Weight446.40 g/mol
Exact Mass445.10
IUPAC Name4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine
SMILESCCc1nn(C)c(CC)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H25Cl2N3O3S/c1-4-16-19(17(5-2)23(3)22-16)28(25,26)24-10-8-14(9-11-24)27-18-7-6-13(20)12-15(18)21/h6-7,12,14H,4-5,8-11H2,1-3H3
InChIKeyYJHPFQHKOBNEJT-UHFFFAOYSA-N
XLogP4.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine (CID 72549548) is 4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine is CCc1nn(C)c(CC)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is YJHPFQHKOBNEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O3S/c1-4-16-19(17(5-2)23(3)22-16)28(25,26)24-10-8-14(9-11-24)27-18-7-6-13(20)12-15(18)21/h6-7,12,14H,4-5,8-11H2,1-3H3.
What are the key properties of 4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine?
4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 446.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-1-(3,5-diethyl-1-methylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72549548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).