1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

C22H32N4O3S — CID 6499827

IUPAC1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)c(C)c1
InChIInChI=1S/C22H32N4O3S/c1-15-13-16(2)22(17(3)14-15)30(28,29)25-11-9-24(10-12-25)21(27)7-8-26-20(6)18(4)19(5)23-26/h13-14H,7-12H2,1-6H3
InChIKeyDKMIHPYNZUVREC-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (PubChem CID 6499827) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
PubChem CID6499827
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)c(C)c1
InChIInChI=1S/C22H32N4O3S/c1-15-13-16(2)22(17(3)14-15)30(28,29)25-11-9-24(10-12-25)21(27)7-8-26-20(6)18(4)19(5)23-26/h13-14H,7-12H2,1-6H3
InChIKeyDKMIHPYNZUVREC-UHFFFAOYSA-N
XLogP2.66
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (CID 6499827) is 1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The InChIKey is DKMIHPYNZUVREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-15-13-16(2)22(17(3)14-15)30(28,29)25-11-9-24(10-12-25)21(27)7-8-26-20(6)18(4)19(5)23-26/h13-14H,7-12H2,1-6H3.
What are the key properties of 1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one has a molecular weight of 432.59 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 6499827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).