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

C19H26N4O4S — CID 53078797

IUPAC2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c1
InChIInChI=1S/C19H26N4O4S/c1-14-19(15(2)21(3)20-14)28(25,26)23-10-8-22(9-11-23)18(24)13-16-6-5-7-17(12-16)27-4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyVXQMBNICOCVMKA-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.12
Rot. Bonds5

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

2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 53078797) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID53078797
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c1
InChIInChI=1S/C19H26N4O4S/c1-14-19(15(2)21(3)20-14)28(25,26)23-10-8-22(9-11-23)18(24)13-16-6-5-7-17(12-16)27-4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyVXQMBNICOCVMKA-UHFFFAOYSA-N
XLogP1.12
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 53078797) is 2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is VXQMBNICOCVMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-14-19(15(2)21(3)20-14)28(25,26)23-10-8-22(9-11-23)18(24)13-16-6-5-7-17(12-16)27-4/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 406.51 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 53078797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).