2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid

C25H26N2O3S — CID 143592722

IUPAC2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(c2ccccc2)N2CCN(S(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C25H26N2O3S/c28-24(29)19-20-8-7-11-22(18-20)25(21-9-3-1-4-10-21)26-14-16-27(17-15-26)31(30)23-12-5-2-6-13-23/h1-13,18,25H,14-17,19H2,(H,28,29)
InChIKeyCTQVBYHBAPNXEC-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.74
Rot. Bonds7

About 2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid

2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid (PubChem CID 143592722) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid
PubChem CID143592722
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(c2ccccc2)N2CCN(S(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C25H26N2O3S/c28-24(29)19-20-8-7-11-22(18-20)25(21-9-3-1-4-10-21)26-14-16-27(17-15-26)31(30)23-12-5-2-6-13-23/h1-13,18,25H,14-17,19H2,(H,28,29)
InChIKeyCTQVBYHBAPNXEC-UHFFFAOYSA-N
XLogP3.74
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid (CID 143592722) is 2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid is O=C(O)Cc1cccc(C(c2ccccc2)N2CCN(S(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid?
The InChIKey is CTQVBYHBAPNXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c28-24(29)19-20-8-7-11-22(18-20)25(21-9-3-1-4-10-21)26-14-16-27(17-15-26)31(30)23-12-5-2-6-13-23/h1-13,18,25H,14-17,19H2,(H,28,29).
What are the key properties of 2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid?
2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid has a molecular weight of 434.56 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid is sourced from PubChem (CID 143592722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).