benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole

C37H35N3O8S3 — CID 57349105

IUPACbenzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole
SMILESCc1noc(C(=Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C31H29N3O5S2.C6H6O3S/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27;7-10(8,9)6-4-2-1-3-5-6/h6-19H,1-5H3;1-5H,(H,7,8,9)
InChIKeyAJIOTCZAAOYCQD-UHFFFAOYSA-N
MW745.90 g/mol
LogP6.80
Rot. Bonds8

About benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole

benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole (PubChem CID 57349105) has the molecular formula C37H35N3O8S3 and a molecular weight of 745.90 g/mol. Its IUPAC name is benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Namebenzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole
PubChem CID57349105
Molecular FormulaC37H35N3O8S3
Molecular Weight745.90 g/mol
Exact Mass745.16
IUPAC Namebenzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole
SMILESCc1noc(C(=Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C31H29N3O5S2.C6H6O3S/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27;7-10(8,9)6-4-2-1-3-5-6/h6-19H,1-5H3;1-5H,(H,7,8,9)
InChIKeyAJIOTCZAAOYCQD-UHFFFAOYSA-N
XLogP6.80
TPSA174.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.90
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole?
The IUPAC name of benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole (CID 57349105) is benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole?
The canonical SMILES for benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole is Cc1noc(C(=Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole?
The InChIKey is AJIOTCZAAOYCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S2.C6H6O3S/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27;7-10(8,9)6-4-2-1-3-5-6/h6-19H,1-5H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole?
benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole has a molecular weight of 745.90 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;3-methyl-5-[1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 57349105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).