2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid

C23H28N2O8S — CID 11113744

IUPAC2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid
SMILESCOCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)O)CC1
InChIInChI=1S/C23H28N2O8S/c1-31-15-16-32-23(28)25-13-11-17(12-14-25)21(22(26)27)24-34(29,30)20-9-7-19(8-10-20)33-18-5-3-2-4-6-18/h2-10,17,21,24H,11-16H2,1H3,(H,26,27)
InChIKeyPYGZWPVJQNBFNS-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.71
Rot. Bonds10

About 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid

2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid (PubChem CID 11113744) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid
PubChem CID11113744
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid
SMILESCOCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)O)CC1
InChIInChI=1S/C23H28N2O8S/c1-31-15-16-32-23(28)25-13-11-17(12-14-25)21(22(26)27)24-34(29,30)20-9-7-19(8-10-20)33-18-5-3-2-4-6-18/h2-10,17,21,24H,11-16H2,1H3,(H,26,27)
InChIKeyPYGZWPVJQNBFNS-UHFFFAOYSA-N
XLogP2.71
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid (CID 11113744) is 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid is COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)O)CC1.
What is the InChIKey of 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid?
The InChIKey is PYGZWPVJQNBFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-31-15-16-32-23(28)25-13-11-17(12-14-25)21(22(26)27)24-34(29,30)20-9-7-19(8-10-20)33-18-5-3-2-4-6-18/h2-10,17,21,24H,11-16H2,1H3,(H,26,27).
What are the key properties of 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid?
2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid has a molecular weight of 492.55 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[(4-phenoxyphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 11113744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).