2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

C18H23ClN4O3S — CID 53078816

IUPAC2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H23ClN4O3S/c1-13-18(14(2)21(3)20-13)27(25,26)23-10-8-22(9-11-23)17(24)12-15-4-6-16(19)7-5-15/h4-7H,8-12H2,1-3H3
InChIKeyHAADGBUDRWEMBS-UHFFFAOYSA-N
MW410.93 g/mol
LogP1.77
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 53078816) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID53078816
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H23ClN4O3S/c1-13-18(14(2)21(3)20-13)27(25,26)23-10-8-22(9-11-23)17(24)12-15-4-6-16(19)7-5-15/h4-7H,8-12H2,1-3H3
InChIKeyHAADGBUDRWEMBS-UHFFFAOYSA-N
XLogP1.77
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 53078816) is 2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is Cc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is HAADGBUDRWEMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3S/c1-13-18(14(2)21(3)20-13)27(25,26)23-10-8-22(9-11-23)17(24)12-15-4-6-16(19)7-5-15/h4-7H,8-12H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 410.93 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 53078816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).