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

C22H28N2O6S — CID 118134853

IUPAC2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)cc1OCC(=O)O
InChIInChI=1S/C22H28N2O6S/c1-16(2)30-19-6-8-20(9-7-19)31(27,28)24-12-10-23(11-13-24)18-5-4-17(3)21(14-18)29-15-22(25)26/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,26)
InChIKeySVNTXKVMYAHYTA-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.76
Rot. Bonds8

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

2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid (PubChem CID 118134853) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
PubChem CID118134853
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)cc1OCC(=O)O
InChIInChI=1S/C22H28N2O6S/c1-16(2)30-19-6-8-20(9-7-19)31(27,28)24-12-10-23(11-13-24)18-5-4-17(3)21(14-18)29-15-22(25)26/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,26)
InChIKeySVNTXKVMYAHYTA-UHFFFAOYSA-N
XLogP2.76
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid (CID 118134853) is 2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid is Cc1ccc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)cc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The InChIKey is SVNTXKVMYAHYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-16(2)30-19-6-8-20(9-7-19)31(27,28)24-12-10-23(11-13-24)18-5-4-17(3)21(14-18)29-15-22(25)26/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid has a molecular weight of 448.54 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118134853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).