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

C18H24ClN3O3S — CID 72550443

IUPAC4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(O)(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClN3O3S/c1-13-17(14(2)21(3)20-13)26(24,25)22-10-8-18(23,9-11-22)12-15-4-6-16(19)7-5-15/h4-7,23H,8-12H2,1-3H3
InChIKeyYVDXRGVJGBJRDN-UHFFFAOYSA-N
MW397.93 g/mol
LogP2.45
Rot. Bonds4

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

4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol (PubChem CID 72550443) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol
PubChem CID72550443
Molecular FormulaC18H24ClN3O3S
Molecular Weight397.93 g/mol
Exact Mass397.12
IUPAC Name4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(O)(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClN3O3S/c1-13-17(14(2)21(3)20-13)26(24,25)22-10-8-18(23,9-11-22)12-15-4-6-16(19)7-5-15/h4-7,23H,8-12H2,1-3H3
InChIKeyYVDXRGVJGBJRDN-UHFFFAOYSA-N
XLogP2.45
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol (CID 72550443) is 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(O)(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol?
The InChIKey is YVDXRGVJGBJRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S/c1-13-17(14(2)21(3)20-13)26(24,25)22-10-8-18(23,9-11-22)12-15-4-6-16(19)7-5-15/h4-7,23H,8-12H2,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol?
4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol has a molecular weight of 397.93 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol is sourced from PubChem (CID 72550443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).