2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid

C28H39NO7S — CID 91177872

IUPAC2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid
SMILESCCOC(COc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)O)CC3)cc2C)c1)OCC
InChIInChI=1S/C28H39NO7S/c1-6-34-26(35-7-2)19-36-24-10-8-9-23(18-24)25-12-11-22(17-20(25)3)21-13-15-29(16-14-21)37(32,33)28(4,5)27(30)31/h8-12,17-18,21,26H,6-7,13-16,19H2,1-5H3,(H,30,31)
InChIKeyKYZUMEBHJCDWJP-UHFFFAOYSA-N
MW533.69 g/mol
LogP4.81
Rot. Bonds12

About 2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid

2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid (PubChem CID 91177872) has the molecular formula C28H39NO7S and a molecular weight of 533.69 g/mol. Its IUPAC name is 2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid
PubChem CID91177872
Molecular FormulaC28H39NO7S
Molecular Weight533.69 g/mol
Exact Mass533.24
IUPAC Name2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid
SMILESCCOC(COc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)O)CC3)cc2C)c1)OCC
InChIInChI=1S/C28H39NO7S/c1-6-34-26(35-7-2)19-36-24-10-8-9-23(18-24)25-12-11-22(17-20(25)3)21-13-15-29(16-14-21)37(32,33)28(4,5)27(30)31/h8-12,17-18,21,26H,6-7,13-16,19H2,1-5H3,(H,30,31)
InChIKeyKYZUMEBHJCDWJP-UHFFFAOYSA-N
XLogP4.81
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid (CID 91177872) is 2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid is CCOC(COc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)O)CC3)cc2C)c1)OCC.
What is the InChIKey of 2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
The InChIKey is KYZUMEBHJCDWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO7S/c1-6-34-26(35-7-2)19-36-24-10-8-9-23(18-24)25-12-11-22(17-20(25)3)21-13-15-29(16-14-21)37(32,33)28(4,5)27(30)31/h8-12,17-18,21,26H,6-7,13-16,19H2,1-5H3,(H,30,31).
What are the key properties of 2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid has a molecular weight of 533.69 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 91177872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).