2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid

C27H30N2O6S — CID 134132925

IUPAC2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ccccc4)c(OCC(=O)O)c3)CC2)cc1
InChIInChI=1S/C27H30N2O6S/c1-20(2)35-23-9-11-24(12-10-23)36(32,33)29-16-14-28(15-17-29)22-8-13-25(21-6-4-3-5-7-21)26(18-22)34-19-27(30)31/h3-13,18,20H,14-17,19H2,1-2H3,(H,30,31)
InChIKeyFXFAWDIHFZWBGF-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.12
Rot. Bonds9

About 2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid

2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid (PubChem CID 134132925) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
PubChem CID134132925
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Name2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ccccc4)c(OCC(=O)O)c3)CC2)cc1
InChIInChI=1S/C27H30N2O6S/c1-20(2)35-23-9-11-24(12-10-23)36(32,33)29-16-14-28(15-17-29)22-8-13-25(21-6-4-3-5-7-21)26(18-22)34-19-27(30)31/h3-13,18,20H,14-17,19H2,1-2H3,(H,30,31)
InChIKeyFXFAWDIHFZWBGF-UHFFFAOYSA-N
XLogP4.12
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate
CID 59232305
[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate
CID 159866796
2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077730
1-(2-fluorophenyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113076622
1-benzhydryl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 5260685
7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192197
1-(2-chloro-3-pyridinyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 59232278
N-propan-2-yl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811202
2-[6-morpholin-4-yl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid;hydrochloride
CID 157185929

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid (CID 134132925) is 2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ccccc4)c(OCC(=O)O)c3)CC2)cc1.
What is the InChIKey of 2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The InChIKey is FXFAWDIHFZWBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-20(2)35-23-9-11-24(12-10-23)36(32,33)29-16-14-28(15-17-29)22-8-13-25(21-6-4-3-5-7-21)26(18-22)34-19-27(30)31/h3-13,18,20H,14-17,19H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid has a molecular weight of 510.61 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 134132925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).