2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid

C19H20Cl2N2O4S — CID 69350386

IUPAC2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20Cl2N2O4S/c20-15-2-1-3-17(11-15)28(26)23-8-6-22(7-9-23)12-14-10-16(21)4-5-18(14)27-13-19(24)25/h1-5,10-11H,6-9,12-13H2,(H,24,25)
InChIKeyKALBQDSLTZDHDN-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.30
Rot. Bonds7

About 2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 69350386) has the molecular formula C19H20Cl2N2O4S and a molecular weight of 443.35 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID69350386
Molecular FormulaC19H20Cl2N2O4S
Molecular Weight443.35 g/mol
Exact Mass442.05
IUPAC Name2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20Cl2N2O4S/c20-15-2-1-3-17(11-15)28(26)23-8-6-22(7-9-23)12-14-10-16(21)4-5-18(14)27-13-19(24)25/h1-5,10-11H,6-9,12-13H2,(H,24,25)
InChIKeyKALBQDSLTZDHDN-UHFFFAOYSA-N
XLogP3.30
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-2-[[4-[(3-chlorophenyl)methylsulfinyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69350615
2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69351894
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157
2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11633154
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
2-[4-chloro-2-[[4-(methanesulfonamido)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 135107410
2-[4-chloro-2-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 99933372
2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 87801849
2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11605462
2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid
CID 74232928
2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid
CID 77090451
2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid
CID 172672856

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid (CID 69350386) is 2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is KALBQDSLTZDHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4S/c20-15-2-1-3-17(11-15)28(26)23-8-6-22(7-9-23)12-14-10-16(21)4-5-18(14)27-13-19(24)25/h1-5,10-11H,6-9,12-13H2,(H,24,25).
What are the key properties of 2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 443.35 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 69350386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).