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

C18H23Cl2N3O2S — CID 86704289

IUPAC4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H23Cl2N3O2S/c1-12-18(13(2)22(3)21-12)26(24,25)23-8-6-14(7-9-23)10-15-4-5-16(19)17(20)11-15/h4-5,11,14H,6-10H2,1-3H3
InChIKeyLOFYTJPPOYUEOW-UHFFFAOYSA-N
MW416.37 g/mol
LogP3.99
Rot. Bonds4

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

4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 86704289) has the molecular formula C18H23Cl2N3O2S and a molecular weight of 416.37 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID86704289
Molecular FormulaC18H23Cl2N3O2S
Molecular Weight416.37 g/mol
Exact Mass415.09
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H23Cl2N3O2S/c1-12-18(13(2)22(3)21-12)26(24,25)23-8-6-14(7-9-23)10-15-4-5-16(19)17(20)11-15/h4-5,11,14H,6-10H2,1-3H3
InChIKeyLOFYTJPPOYUEOW-UHFFFAOYSA-N
XLogP3.99
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 86704289) is 4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is LOFYTJPPOYUEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2S/c1-12-18(13(2)22(3)21-12)26(24,25)23-8-6-14(7-9-23)10-15-4-5-16(19)17(20)11-15/h4-5,11,14H,6-10H2,1-3H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 416.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 86704289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).