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

C21H25ClN2O6S — CID 134133522

IUPAC2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)ccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN2O6S/c1-15(2)30-16-3-6-18(7-4-16)31(27,28)24-11-9-23(10-12-24)20-13-17(5-8-19(20)22)29-14-21(25)26/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26)
InChIKeyBSJPDPZOEYWQBO-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.10
Rot. Bonds8

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

2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid (PubChem CID 134133522) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
PubChem CID134133522
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Name2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)ccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN2O6S/c1-15(2)30-16-3-6-18(7-4-16)31(27,28)24-11-9-23(10-12-24)20-13-17(5-8-19(20)22)29-14-21(25)26/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26)
InChIKeyBSJPDPZOEYWQBO-UHFFFAOYSA-N
XLogP3.10
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid (CID 134133522) is 2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)ccc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The InChIKey is BSJPDPZOEYWQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c1-15(2)30-16-3-6-18(7-4-16)31(27,28)24-11-9-23(10-12-24)20-13-17(5-8-19(20)22)29-14-21(25)26/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid has a molecular weight of 468.96 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 134133522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).