2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid

C27H30N4O7S — CID 134154521

IUPAC2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(NC(=O)c4cccnc4)c(OCC(=O)O)c3)CC2)cc1
InChIInChI=1S/C27H30N4O7S/c1-19(2)38-22-6-8-23(9-7-22)39(35,36)31-14-12-30(13-15-31)21-5-10-24(25(16-21)37-18-26(32)33)29-27(34)20-4-3-11-28-17-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyWSFKXTJEXGHTGR-UHFFFAOYSA-N
MW554.63 g/mol
LogP3.10
Rot. Bonds10

About 2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid

2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid (PubChem CID 134154521) has the molecular formula C27H30N4O7S and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid
PubChem CID134154521
Molecular FormulaC27H30N4O7S
Molecular Weight554.63 g/mol
Exact Mass554.18
IUPAC Name2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(NC(=O)c4cccnc4)c(OCC(=O)O)c3)CC2)cc1
InChIInChI=1S/C27H30N4O7S/c1-19(2)38-22-6-8-23(9-7-22)39(35,36)31-14-12-30(13-15-31)21-5-10-24(25(16-21)37-18-26(32)33)29-27(34)20-4-3-11-28-17-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyWSFKXTJEXGHTGR-UHFFFAOYSA-N
XLogP3.10
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134132925
2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134145262
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
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-yloxybenzamide
CID 4951892
N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 113031155
N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 139694454
1-(2-chloro-3-pyridinyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 59232278
N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide
CID 139694470
N-[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]pyridine-3-carboxamide
CID 110705497
N-(2,4-dimorpholin-4-ylphenyl)pyridine-3-carboxamide
CID 24676967

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid?
The IUPAC name of 2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid (CID 134154521) is 2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(NC(=O)c4cccnc4)c(OCC(=O)O)c3)CC2)cc1.
What is the InChIKey of 2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid?
The InChIKey is WSFKXTJEXGHTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7S/c1-19(2)38-22-6-8-23(9-7-22)39(35,36)31-14-12-30(13-15-31)21-5-10-24(25(16-21)37-18-26(32)33)29-27(34)20-4-3-11-28-17-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,29,34)(H,32,33).
What are the key properties of 2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid?
2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid has a molecular weight of 554.63 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid is sourced from PubChem (CID 134154521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).