2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride

C34H49ClN2O11S2 — CID 160925171

IUPAC2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)Cl)c(C)c1.COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)O)c(C)c1
InChIInChI=1S/C17H24ClNO5S.C17H25NO6S/c1-12-8-15(23-3)9-13(2)17(12)25(21,22)19-7-5-4-6-14(19)10-24-11-16(18)20;1-12-8-15(23-3)9-13(2)17(12)25(21,22)18-7-5-4-6-14(18)10-24-11-16(19)20/h8-9,14H,4-7,10-11H2,1-3H3;8-9,14H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeySSNTWLVQFSIAEU-UHFFFAOYSA-N
MW761.36 g/mol
LogP4.59
Rot. Bonds14

About 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride (PubChem CID 160925171) has the molecular formula C34H49ClN2O11S2 and a molecular weight of 761.36 g/mol. Its IUPAC name is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride.

Molecular Properties

Compound Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
PubChem CID160925171
Molecular FormulaC34H49ClN2O11S2
Molecular Weight761.36 g/mol
Exact Mass760.25
IUPAC Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)Cl)c(C)c1.COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)O)c(C)c1
InChIInChI=1S/C17H24ClNO5S.C17H25NO6S/c1-12-8-15(23-3)9-13(2)17(12)25(21,22)19-7-5-4-6-14(19)10-24-11-16(18)20;1-12-8-15(23-3)9-13(2)17(12)25(21,22)18-7-5-4-6-14(18)10-24-11-16(19)20/h8-9,14H,4-7,10-11H2,1-3H3;8-9,14H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeySSNTWLVQFSIAEU-UHFFFAOYSA-N
XLogP4.59
TPSA166.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.36
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride?
The IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride (CID 160925171) is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride.
What is the SMILES notation for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride?
The canonical SMILES for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride is COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)Cl)c(C)c1.COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)O)c(C)c1.
What is the InChIKey of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride?
The InChIKey is SSNTWLVQFSIAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO5S.C17H25NO6S/c1-12-8-15(23-3)9-13(2)17(12)25(21,22)19-7-5-4-6-14(19)10-24-11-16(18)20;1-12-8-15(23-3)9-13(2)17(12)25(21,22)18-7-5-4-6-14(18)10-24-11-16(19)20/h8-9,14H,4-7,10-11H2,1-3H3;8-9,14H,4-7,10-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride?
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride has a molecular weight of 761.36 g/mol, XLogP of 4.59, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride is sourced from PubChem (CID 160925171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).