1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one

C21H23BrN2O5S — CID 4844505

IUPAC1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one
SMILESCCC(=O)c1cc(Br)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23BrN2O5S/c1-2-19(25)18-14-16(22)8-9-20(18)29-15-21(26)23-10-12-24(13-11-23)30(27,28)17-6-4-3-5-7-17/h3-9,14H,2,10-13,15H2,1H3
InChIKeyHJJJBFIYIVGQNT-UHFFFAOYSA-N
MW495.40 g/mol
LogP2.95
Rot. Bonds7

About 1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one

1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one (PubChem CID 4844505) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is 1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one
PubChem CID4844505
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Name1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one
SMILESCCC(=O)c1cc(Br)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23BrN2O5S/c1-2-19(25)18-14-16(22)8-9-20(18)29-15-21(26)23-10-12-24(13-11-23)30(27,28)17-6-4-3-5-7-17/h3-9,14H,2,10-13,15H2,1H3
InChIKeyHJJJBFIYIVGQNT-UHFFFAOYSA-N
XLogP2.95
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one?
The IUPAC name of 1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one (CID 4844505) is 1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one.
What is the SMILES notation for 1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one?
The canonical SMILES for 1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one is CCC(=O)c1cc(Br)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one?
The InChIKey is HJJJBFIYIVGQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c1-2-19(25)18-14-16(22)8-9-20(18)29-15-21(26)23-10-12-24(13-11-23)30(27,28)17-6-4-3-5-7-17/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one?
1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one has a molecular weight of 495.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-5-bromophenyl]propan-1-one is sourced from PubChem (CID 4844505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).