methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C17H15N3O5S2 — CID 651381

IUPACmethyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1
InChIInChI=1S/C17H15N3O5S2/c1-24-15(21)11-26-17-19-18-16(25-17)12-7-9-13(10-8-12)20-27(22,23)14-5-3-2-4-6-14/h2-10,20H,11H2,1H3
InChIKeyVTPXPNGZTIHXEP-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.80
Rot. Bonds7

About methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 651381) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID651381
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Namemethyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1
InChIInChI=1S/C17H15N3O5S2/c1-24-15(21)11-26-17-19-18-16(25-17)12-7-9-13(10-8-12)20-27(22,23)14-5-3-2-4-6-14/h2-10,20H,11H2,1H3
InChIKeyVTPXPNGZTIHXEP-UHFFFAOYSA-N
XLogP2.80
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4830074
Ethanesulfonic acid (4-{5-[2-(3-methoxy-phenyl)-2-oxo-ethylsulfanyl]-[1,3,4]oxadiazol-2-yl}-phenyl)-amide
CID 647217
[5-(4-Ethanesulfonylamino-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid methyl ester
CID 647980
2-[5-(4-Benzenesulfonylamino-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 650349
{5-[4-(Toluene-4-sulfonylamino)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid ethyl ester
CID 654288
N-{4-[5-(4-Chloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-phenyl}-benzenesulfonamide
CID 1432082
N-{4-[5-(4-Methyl-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-phenyl}-benzenesulfonamide
CID 1432093
N-[4-[5-[(1,1-dioxo-1-benzothiophen-3-yl)sulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 145989469
N-(4-fluorophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 162654093
4-[5-[2-(4-Nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 162655484
N-(4-methylphenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 162660744
N-phenyl-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 162666875

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 651381) is methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1.
What is the InChIKey of methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is VTPXPNGZTIHXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c1-24-15(21)11-26-17-19-18-16(25-17)12-7-9-13(10-8-12)20-27(22,23)14-5-3-2-4-6-14/h2-10,20H,11H2,1H3.
What are the key properties of methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 405.46 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 651381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).