methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate

C22H27BrN2O6S — CID 59232305

IUPACmethyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)ccc1Br
InChIInChI=1S/C22H27BrN2O6S/c1-16(2)31-18-5-7-19(8-6-18)32(27,28)25-12-10-24(11-13-25)17-4-9-20(23)21(14-17)30-15-22(26)29-3/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyJVOOEUURHZKIET-UHFFFAOYSA-N
MW527.44 g/mol
LogP3.30
Rot. Bonds8

About methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate

methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate (PubChem CID 59232305) has the molecular formula C22H27BrN2O6S and a molecular weight of 527.44 g/mol. Its IUPAC name is methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate
PubChem CID59232305
Molecular FormulaC22H27BrN2O6S
Molecular Weight527.44 g/mol
Exact Mass526.08
IUPAC Namemethyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)ccc1Br
InChIInChI=1S/C22H27BrN2O6S/c1-16(2)31-18-5-7-19(8-6-18)32(27,28)25-12-10-24(11-13-25)17-4-9-20(23)21(14-17)30-15-22(26)29-3/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyJVOOEUURHZKIET-UHFFFAOYSA-N
XLogP3.30
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate with MolForge

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Related Compounds

2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134132925
2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134157343
2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134145262
2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid
CID 134154521
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948
[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate
CID 159866796
ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate
CID 3153448
N-propan-2-yl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811202
1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796548
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(2-fluorophenyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113076622
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-yloxybenzamide
CID 4951892

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate (CID 59232305) is methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate is COC(=O)COc1cc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)ccc1Br.
What is the InChIKey of methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate?
The InChIKey is JVOOEUURHZKIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O6S/c1-16(2)31-18-5-7-19(8-6-18)32(27,28)25-12-10-24(11-13-25)17-4-9-20(23)21(14-17)30-15-22(26)29-3/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate?
methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate has a molecular weight of 527.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate is sourced from PubChem (CID 59232305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).