2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid

C25H34N2O4S — CID 142952974

IUPAC2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(S(=O)N2CCN(c3ccc(C(C)(C)C)cc3)CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C25H34N2O4S/c1-18-17-21(11-12-22(18)31-25(5,6)23(28)29)32(30)27-15-13-26(14-16-27)20-9-7-19(8-10-20)24(2,3)4/h7-12,17H,13-16H2,1-6H3,(H,28,29)
InChIKeyKQYOFLVPNHGLBV-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.38
Rot. Bonds6

About 2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 142952974) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID142952974
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(S(=O)N2CCN(c3ccc(C(C)(C)C)cc3)CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C25H34N2O4S/c1-18-17-21(11-12-22(18)31-25(5,6)23(28)29)32(30)27-15-13-26(14-16-27)20-9-7-19(8-10-20)24(2,3)4/h7-12,17H,13-16H2,1-6H3,(H,28,29)
InChIKeyKQYOFLVPNHGLBV-UHFFFAOYSA-N
XLogP4.38
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid (CID 142952974) is 2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(S(=O)N2CCN(c3ccc(C(C)(C)C)cc3)CC2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is KQYOFLVPNHGLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-18-17-21(11-12-22(18)31-25(5,6)23(28)29)32(30)27-15-13-26(14-16-27)20-9-7-19(8-10-20)24(2,3)4/h7-12,17H,13-16H2,1-6H3,(H,28,29).
What are the key properties of 2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 458.62 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142952974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).