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

C18H24ClN3O2S — CID 72550442

IUPAC4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClN3O2S/c1-13-18(14(2)21(3)20-13)25(23,24)22-10-8-16(9-11-22)12-15-4-6-17(19)7-5-15/h4-7,16H,8-12H2,1-3H3
InChIKeyROCOKNRCXBAIJD-UHFFFAOYSA-N
MW381.93 g/mol
LogP3.33
Rot. Bonds4

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

4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72550442) has the molecular formula C18H24ClN3O2S and a molecular weight of 381.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72550442
Molecular FormulaC18H24ClN3O2S
Molecular Weight381.93 g/mol
Exact Mass381.13
IUPAC Name4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClN3O2S/c1-13-18(14(2)21(3)20-13)25(23,24)22-10-8-16(9-11-22)12-15-4-6-17(19)7-5-15/h4-7,16H,8-12H2,1-3H3
InChIKeyROCOKNRCXBAIJD-UHFFFAOYSA-N
XLogP3.33
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72550442) is 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is ROCOKNRCXBAIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2S/c1-13-18(14(2)21(3)20-13)25(23,24)22-10-8-16(9-11-22)12-15-4-6-17(19)7-5-15/h4-7,16H,8-12H2,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 381.93 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72550442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).