4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

C16H19Cl2N3O3S — CID 72548615

IUPAC4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H19Cl2N3O3S/c1-10-16(11(2)20-19-10)25(22,23)21-7-5-12(6-8-21)24-13-3-4-14(17)15(18)9-13/h3-4,9,12H,5-8H2,1-2H3,(H,19,20)
InChIKeyDLTRMWBUJAPXDT-UHFFFAOYSA-N
MW404.32 g/mol
LogP3.57
Rot. Bonds4

About 4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 72548615) has the molecular formula C16H19Cl2N3O3S and a molecular weight of 404.32 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID72548615
Molecular FormulaC16H19Cl2N3O3S
Molecular Weight404.32 g/mol
Exact Mass403.05
IUPAC Name4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H19Cl2N3O3S/c1-10-16(11(2)20-19-10)25(22,23)21-7-5-12(6-8-21)24-13-3-4-14(17)15(18)9-13/h3-4,9,12H,5-8H2,1-2H3,(H,19,20)
InChIKeyDLTRMWBUJAPXDT-UHFFFAOYSA-N
XLogP3.57
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 72548615) is 4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is DLTRMWBUJAPXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O3S/c1-10-16(11(2)20-19-10)25(22,23)21-7-5-12(6-8-21)24-13-3-4-14(17)15(18)9-13/h3-4,9,12H,5-8H2,1-2H3,(H,19,20).
What are the key properties of 4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 404.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 72548615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).