2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene

C22H22BN3O5S — CID 142094900

IUPAC2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.O=C(O)CNS(=O)(=O)c1ccc(-c2nc(-c3ccbcc3)no2)cc1
InChIInChI=1S/C15H12BN3O5S.C7H10/c20-13(21)9-17-25(22,23)12-3-1-11(2-4-12)15-18-14(19-24-15)10-5-7-16-8-6-10;1-4-6-7(3)5-2/h1-8,17H,9H2,(H,20,21);4-6H,1-2H2,3H3/b;7-6-
InChIKeyXEJPRABYFUAOOF-VDXOJYAPSA-N
MW451.31 g/mol
LogP3.41
Rot. Bonds8

About 2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene

2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene (PubChem CID 142094900) has the molecular formula C22H22BN3O5S and a molecular weight of 451.31 g/mol. Its IUPAC name is 2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene
PubChem CID142094900
Molecular FormulaC22H22BN3O5S
Molecular Weight451.31 g/mol
Exact Mass451.14
IUPAC Name2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.O=C(O)CNS(=O)(=O)c1ccc(-c2nc(-c3ccbcc3)no2)cc1
InChIInChI=1S/C15H12BN3O5S.C7H10/c20-13(21)9-17-25(22,23)12-3-1-11(2-4-12)15-18-14(19-24-15)10-5-7-16-8-6-10;1-4-6-7(3)5-2/h1-8,17H,9H2,(H,20,21);4-6H,1-2H2,3H3/b;7-6-
InChIKeyXEJPRABYFUAOOF-VDXOJYAPSA-N
XLogP3.41
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene?
The IUPAC name of 2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene (CID 142094900) is 2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene.
What is the SMILES notation for 2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene?
The canonical SMILES for 2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene is C=C/C=C(/C)C=C.O=C(O)CNS(=O)(=O)c1ccc(-c2nc(-c3ccbcc3)no2)cc1.
What is the InChIKey of 2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene?
The InChIKey is XEJPRABYFUAOOF-VDXOJYAPSA-N. The full InChI is InChI=1S/C15H12BN3O5S.C7H10/c20-13(21)9-17-25(22,23)12-3-1-11(2-4-12)15-18-14(19-24-15)10-5-7-16-8-6-10;1-4-6-7(3)5-2/h1-8,17H,9H2,(H,20,21);4-6H,1-2H2,3H3/b;7-6-.
What are the key properties of 2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene?
2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene has a molecular weight of 451.31 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(borinin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid;(3Z)-3-methylhexa-1,3,5-triene is sourced from PubChem (CID 142094900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).