1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one

C22H33N3O3S — CID 4818697

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCC1CC(C)CN(C(=O)C(C)N2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H33N3O3S/c1-18-15-19(2)17-24(16-18)22(26)20(3)23-10-12-25(13-11-23)29(27,28)14-9-21-7-5-4-6-8-21/h4-9,14,18-20H,10-13,15-17H2,1-3H3
InChIKeyRLMDFSJVIRRCQE-UHFFFAOYSA-N
MW419.59 g/mol
LogP2.50
Rot. Bonds5

About 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one

1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 4818697) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
PubChem CID4818697
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCC1CC(C)CN(C(=O)C(C)N2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H33N3O3S/c1-18-15-19(2)17-24(16-18)22(26)20(3)23-10-12-25(13-11-23)29(27,28)14-9-21-7-5-4-6-8-21/h4-9,14,18-20H,10-13,15-17H2,1-3H3
InChIKeyRLMDFSJVIRRCQE-UHFFFAOYSA-N
XLogP2.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one (CID 4818697) is 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one is CC1CC(C)CN(C(=O)C(C)N2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one?
The InChIKey is RLMDFSJVIRRCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-18-15-19(2)17-24(16-18)22(26)20(3)23-10-12-25(13-11-23)29(27,28)14-9-21-7-5-4-6-8-21/h4-9,14,18-20H,10-13,15-17H2,1-3H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one?
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one has a molecular weight of 419.59 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4818697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).