3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid

C17H19NO5S — CID 2443717

IUPAC3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C17H19NO5S/c1-23-15-7-9-16(10-8-15)24(21,22)18(12-11-17(19)20)13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyXZKWYLIEUAWUJZ-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.36
Rot. Bonds8

About 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid

3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 2443717) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid
PubChem CID2443717
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C17H19NO5S/c1-23-15-7-9-16(10-8-15)24(21,22)18(12-11-17(19)20)13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyXZKWYLIEUAWUJZ-UHFFFAOYSA-N
XLogP2.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid (CID 2443717) is 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid is COc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)cc1.
What is the InChIKey of 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is XZKWYLIEUAWUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-23-15-7-9-16(10-8-15)24(21,22)18(12-11-17(19)20)13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,19,20).
What are the key properties of 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid?
3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 349.41 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 2443717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).