1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone

C22H28N2O4S — CID 5087274

IUPAC1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17(2)18-6-10-21(11-7-18)29(26,27)24-14-12-23(13-15-24)16-22(25)19-4-8-20(28-3)9-5-19/h4-11,17H,12-16H2,1-3H3
InChIKeyNYSXDHDEEQBTAV-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.01
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone

1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 5087274) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID5087274
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17(2)18-6-10-21(11-7-18)29(26,27)24-14-12-23(13-15-24)16-22(25)19-4-8-20(28-3)9-5-19/h4-11,17H,12-16H2,1-3H3
InChIKeyNYSXDHDEEQBTAV-UHFFFAOYSA-N
XLogP3.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 5087274) is 1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone is COc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is NYSXDHDEEQBTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17(2)18-6-10-21(11-7-18)29(26,27)24-14-12-23(13-15-24)16-22(25)19-4-8-20(28-3)9-5-19/h4-11,17H,12-16H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 416.54 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 5087274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).