1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine

C17H21Cl2N3O2S — CID 72550668

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21Cl2N3O2S/c1-12-16(17(19)21(2)20-12)25(23,24)22-9-7-14(8-10-22)11-13-3-5-15(18)6-4-13/h3-6,14H,7-11H2,1-2H3
InChIKeyBOTHEIGTHCWZNG-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.68
Rot. Bonds4

About 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine

1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine (PubChem CID 72550668) has the molecular formula C17H21Cl2N3O2S and a molecular weight of 402.35 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine
PubChem CID72550668
Molecular FormulaC17H21Cl2N3O2S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21Cl2N3O2S/c1-12-16(17(19)21(2)20-12)25(23,24)22-9-7-14(8-10-22)11-13-3-5-15(18)6-4-13/h3-6,14H,7-11H2,1-2H3
InChIKeyBOTHEIGTHCWZNG-UHFFFAOYSA-N
XLogP3.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine (CID 72550668) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine?
The InChIKey is BOTHEIGTHCWZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O2S/c1-12-16(17(19)21(2)20-12)25(23,24)22-9-7-14(8-10-22)11-13-3-5-15(18)6-4-13/h3-6,14H,7-11H2,1-2H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine has a molecular weight of 402.35 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(4-chlorophenyl)methyl]piperidine is sourced from PubChem (CID 72550668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).