2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid

C17H14ClN3O5S — CID 53098106

IUPAC2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1)C(=O)O
InChIInChI=1S/C17H14ClN3O5S/c1-10(17(22)23)21-27(24,25)12-7-8-14(18)13(9-12)16-20-19-15(26-16)11-5-3-2-4-6-11/h2-10,21H,1H3,(H,22,23)
InChIKeyHZWNFPRTCKIALI-UHFFFAOYSA-N
MW407.84 g/mol
LogP2.81
Rot. Bonds6

About 2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid

2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid (PubChem CID 53098106) has the molecular formula C17H14ClN3O5S and a molecular weight of 407.84 g/mol. Its IUPAC name is 2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid
PubChem CID53098106
Molecular FormulaC17H14ClN3O5S
Molecular Weight407.84 g/mol
Exact Mass407.03
IUPAC Name2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1)C(=O)O
InChIInChI=1S/C17H14ClN3O5S/c1-10(17(22)23)21-27(24,25)12-7-8-14(18)13(9-12)16-20-19-15(26-16)11-5-3-2-4-6-11/h2-10,21H,1H3,(H,22,23)
InChIKeyHZWNFPRTCKIALI-UHFFFAOYSA-N
XLogP2.81
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid (CID 53098106) is 2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid is CC(NS(=O)(=O)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is HZWNFPRTCKIALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5S/c1-10(17(22)23)21-27(24,25)12-7-8-14(18)13(9-12)16-20-19-15(26-16)11-5-3-2-4-6-11/h2-10,21H,1H3,(H,22,23).
What are the key properties of 2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid?
2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 407.84 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 53098106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).