4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

C19H26ClN3O3S — CID 86704308

IUPAC4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCOCC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C19H26ClN3O3S/c1-13-19(14(2)22-21-13)27(24,25)23-10-8-16(9-11-23)18(12-26-3)15-4-6-17(20)7-5-15/h4-7,16,18H,8-12H2,1-3H3,(H,21,22)
InChIKeyAZYYSNBRKYPRHK-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.51
Rot. Bonds6

About 4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 86704308) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID86704308
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Name4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCOCC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C19H26ClN3O3S/c1-13-19(14(2)22-21-13)27(24,25)23-10-8-16(9-11-23)18(12-26-3)15-4-6-17(20)7-5-15/h4-7,16,18H,8-12H2,1-3H3,(H,21,22)
InChIKeyAZYYSNBRKYPRHK-UHFFFAOYSA-N
XLogP3.51
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 86704308) is 4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is COCC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1.
What is the InChIKey of 4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is AZYYSNBRKYPRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-13-19(14(2)22-21-13)27(24,25)23-10-8-16(9-11-23)18(12-26-3)15-4-6-17(20)7-5-15/h4-7,16,18H,8-12H2,1-3H3,(H,21,22).
What are the key properties of 4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 411.96 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-2-methoxyethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 86704308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).