1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol

C21H27BrN2O4S — CID 46557327

IUPAC1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc(Br)cc3)CC2)c(C)c1
InChIInChI=1S/C21H27BrN2O4S/c1-16-3-8-21(17(2)13-16)29(26,27)24-11-9-23(10-12-24)14-19(25)15-28-20-6-4-18(22)5-7-20/h3-8,13,19,25H,9-12,14-15H2,1-2H3
InChIKeyPYRJGFFHSMDNTO-UHFFFAOYSA-N
MW483.43 g/mol
LogP2.81
Rot. Bonds7

About 1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol

1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 46557327) has the molecular formula C21H27BrN2O4S and a molecular weight of 483.43 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID46557327
Molecular FormulaC21H27BrN2O4S
Molecular Weight483.43 g/mol
Exact Mass482.09
IUPAC Name1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc(Br)cc3)CC2)c(C)c1
InChIInChI=1S/C21H27BrN2O4S/c1-16-3-8-21(17(2)13-16)29(26,27)24-11-9-23(10-12-24)14-19(25)15-28-20-6-4-18(22)5-7-20/h3-8,13,19,25H,9-12,14-15H2,1-2H3
InChIKeyPYRJGFFHSMDNTO-UHFFFAOYSA-N
XLogP2.81
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 991624
1-(4-bromophenoxy)-3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46615685
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133117
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 31062269
N-(4-bromophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1178330
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692
4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 25487386
1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol
CID 19133197
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol (CID 46557327) is 1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol is Cc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc(Br)cc3)CC2)c(C)c1.
What is the InChIKey of 1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is PYRJGFFHSMDNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O4S/c1-16-3-8-21(17(2)13-16)29(26,27)24-11-9-23(10-12-24)14-19(25)15-28-20-6-4-18(22)5-7-20/h3-8,13,19,25H,9-12,14-15H2,1-2H3.
What are the key properties of 1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 483.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 46557327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).