4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C20H28ClN3O3S — CID 72550446

IUPAC4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCOCC1(Cc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C20H28ClN3O3S/c1-15-19(16(2)23(3)22-15)28(25,26)24-11-9-20(10-12-24,14-27-4)13-17-5-7-18(21)8-6-17/h5-8H,9-14H2,1-4H3
InChIKeyWLFIIYGAZMSSLB-UHFFFAOYSA-N
MW425.98 g/mol
LogP3.35
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72550446) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72550446
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCOCC1(Cc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C20H28ClN3O3S/c1-15-19(16(2)23(3)22-15)28(25,26)24-11-9-20(10-12-24,14-27-4)13-17-5-7-18(21)8-6-17/h5-8H,9-14H2,1-4H3
InChIKeyWLFIIYGAZMSSLB-UHFFFAOYSA-N
XLogP3.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72550446) is 4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is COCC1(Cc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is WLFIIYGAZMSSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3S/c1-15-19(16(2)23(3)22-15)28(25,26)24-11-9-20(10-12-24,14-27-4)13-17-5-7-18(21)8-6-17/h5-8H,9-14H2,1-4H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 425.98 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72550446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).