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

C22H26N2O5S — CID 4112434

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-17(25)18-3-5-19(6-4-18)23-12-14-24(15-13-23)22(26)11-16-30(27,28)21-9-7-20(29-2)8-10-21/h3-10H,11-16H2,1-2H3
InChIKeyTVHJLFOYCXXRFQ-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.41
Rot. Bonds7

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

1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one (PubChem CID 4112434) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
PubChem CID4112434
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-17(25)18-3-5-19(6-4-18)23-12-14-24(15-13-23)22(26)11-16-30(27,28)21-9-7-20(29-2)8-10-21/h3-10H,11-16H2,1-2H3
InChIKeyTVHJLFOYCXXRFQ-UHFFFAOYSA-N
XLogP2.41
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one (CID 4112434) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one is COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The InChIKey is TVHJLFOYCXXRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-17(25)18-3-5-19(6-4-18)23-12-14-24(15-13-23)22(26)11-16-30(27,28)21-9-7-20(29-2)8-10-21/h3-10H,11-16H2,1-2H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one has a molecular weight of 430.53 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 4112434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).