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

C24H30N2O7S2 — CID 10098250

IUPAC2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid
SMILESCOCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(SC)cc3)cc2)C(=O)O)CC1
InChIInChI=1S/C24H30N2O7S2/c1-32-15-16-33-24(29)26-13-11-19(12-14-26)22(23(27)28)25-35(30,31)21-9-5-18(6-10-21)17-3-7-20(34-2)8-4-17/h3-10,19,22,25H,11-16H2,1-2H3,(H,27,28)
InChIKeyFNURWSLLBXZLRC-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.30
Rot. Bonds10

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

2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid (PubChem CID 10098250) has the molecular formula C24H30N2O7S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid
PubChem CID10098250
Molecular FormulaC24H30N2O7S2
Molecular Weight522.65 g/mol
Exact Mass522.15
IUPAC Name2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid
SMILESCOCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(SC)cc3)cc2)C(=O)O)CC1
InChIInChI=1S/C24H30N2O7S2/c1-32-15-16-33-24(29)26-13-11-19(12-14-26)22(23(27)28)25-35(30,31)21-9-5-18(6-10-21)17-3-7-20(34-2)8-4-17/h3-10,19,22,25H,11-16H2,1-2H3,(H,27,28)
InChIKeyFNURWSLLBXZLRC-UHFFFAOYSA-N
XLogP3.30
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.30
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-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid (CID 10098250) is 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid is COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(SC)cc3)cc2)C(=O)O)CC1.
What is the InChIKey of 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is FNURWSLLBXZLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S2/c1-32-15-16-33-24(29)26-13-11-19(12-14-26)22(23(27)28)25-35(30,31)21-9-5-18(6-10-21)17-3-7-20(34-2)8-4-17/h3-10,19,22,25H,11-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid?
2-[1-(2-methoxyethoxycarbonyl)piperidin-4-yl]-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 522.65 g/mol, XLogP of 3.30, 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-(4-methylsulfanylphenyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 10098250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).