1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one

C21H26N2O5S — CID 2970314

IUPAC1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O5S/c1-27-18-9-10-19(28-2)20(16-18)29(25,26)23-14-12-22(13-15-23)21(24)11-8-17-6-4-3-5-7-17/h3-7,9-10,16H,8,11-15H2,1-2H3
InChIKeyWXKWZIWGYUTVLV-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.17
Rot. Bonds7

About 1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one

1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 2970314) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one
PubChem CID2970314
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O5S/c1-27-18-9-10-19(28-2)20(16-18)29(25,26)23-14-12-22(13-15-23)21(24)11-8-17-6-4-3-5-7-17/h3-7,9-10,16H,8,11-15H2,1-2H3
InChIKeyWXKWZIWGYUTVLV-UHFFFAOYSA-N
XLogP2.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one (CID 2970314) is 1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one is COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is WXKWZIWGYUTVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-18-9-10-19(28-2)20(16-18)29(25,26)23-14-12-22(13-15-23)21(24)11-8-17-6-4-3-5-7-17/h3-7,9-10,16H,8,11-15H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one?
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 418.52 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 2970314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).