1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one

C21H26N2O5S — CID 3360806

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-27-18-5-3-17(4-6-18)22-12-14-23(15-13-22)21(24)11-16-29(25,26)20-9-7-19(28-2)8-10-20/h3-10H,11-16H2,1-2H3
InChIKeyKEUVHGRJVLRHJO-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.22
Rot. Bonds7

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one (PubChem CID 3360806) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
PubChem CID3360806
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-27-18-5-3-17(4-6-18)22-12-14-23(15-13-22)21(24)11-16-29(25,26)20-9-7-19(28-2)8-10-20/h3-10H,11-16H2,1-2H3
InChIKeyKEUVHGRJVLRHJO-UHFFFAOYSA-N
XLogP2.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one (CID 3360806) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one is COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The InChIKey is KEUVHGRJVLRHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-18-5-3-17(4-6-18)22-12-14-23(15-13-22)21(24)11-16-29(25,26)20-9-7-19(28-2)8-10-20/h3-10H,11-16H2,1-2H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one has a molecular weight of 418.52 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 3360806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).