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

C19H26ClN3O3S — CID 72547910

IUPAC4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCCOC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C19H26ClN3O3S/c1-4-26-18(15-5-7-17(20)8-6-15)16-9-11-23(12-10-16)27(24,25)19-13(2)21-22-14(19)3/h5-8,16,18H,4,9-12H2,1-3H3,(H,21,22)
InChIKeyMZDSAMHORBRGMM-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.86
Rot. Bonds6

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

4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 72547910) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID72547910
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Name4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCCOC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C19H26ClN3O3S/c1-4-26-18(15-5-7-17(20)8-6-15)16-9-11-23(12-10-16)27(24,25)19-13(2)21-22-14(19)3/h5-8,16,18H,4,9-12H2,1-3H3,(H,21,22)
InChIKeyMZDSAMHORBRGMM-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 72547910) is 4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is CCOC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is MZDSAMHORBRGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-4-26-18(15-5-7-17(20)8-6-15)16-9-11-23(12-10-16)27(24,25)19-13(2)21-22-14(19)3/h5-8,16,18H,4,9-12H2,1-3H3,(H,21,22).
What are the key properties of 4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 411.96 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-ethoxymethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 72547910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).