(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone

C18H22ClN3O3S — CID 86704288

IUPAC(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN3O3S/c1-12-18(13(2)21(3)20-12)26(24,25)22-10-8-15(9-11-22)17(23)14-4-6-16(19)7-5-14/h4-7,15H,8-11H2,1-3H3
InChIKeyUQEVACAWBWELED-UHFFFAOYSA-N
MW395.91 g/mol
LogP2.97
Rot. Bonds4

About (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone

(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone (PubChem CID 86704288) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone
PubChem CID86704288
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN3O3S/c1-12-18(13(2)21(3)20-12)26(24,25)22-10-8-15(9-11-22)17(23)14-4-6-16(19)7-5-14/h4-7,15H,8-11H2,1-3H3
InChIKeyUQEVACAWBWELED-UHFFFAOYSA-N
XLogP2.97
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone (CID 86704288) is (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is UQEVACAWBWELED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-12-18(13(2)21(3)20-12)26(24,25)22-10-8-15(9-11-22)17(23)14-4-6-16(19)7-5-14/h4-7,15H,8-11H2,1-3H3.
What are the key properties of (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 395.91 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 86704288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).