[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate

C18H17N3O5S — CID 51928841

IUPAC[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate
SMILESCc1ccc(-c2nnc([C@H](C)OC(=O)c3cccc(S(N)(=O)=O)c3)o2)cc1
InChIInChI=1S/C18H17N3O5S/c1-11-6-8-13(9-7-11)17-21-20-16(26-17)12(2)25-18(22)14-4-3-5-15(10-14)27(19,23)24/h3-10,12H,1-2H3,(H2,19,23,24)/t12-/m0/s1
InChIKeyPVMCEMKEPOLUIN-LBPRGKRZSA-N
MW387.42 g/mol
LogP2.61
Rot. Bonds5

About [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate

[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate (PubChem CID 51928841) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate
PubChem CID51928841
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate
SMILESCc1ccc(-c2nnc([C@H](C)OC(=O)c3cccc(S(N)(=O)=O)c3)o2)cc1
InChIInChI=1S/C18H17N3O5S/c1-11-6-8-13(9-7-11)17-21-20-16(26-17)12(2)25-18(22)14-4-3-5-15(10-14)27(19,23)24/h3-10,12H,1-2H3,(H2,19,23,24)/t12-/m0/s1
InChIKeyPVMCEMKEPOLUIN-LBPRGKRZSA-N
XLogP2.61
TPSA125.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate
CID 43031932
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 24626536
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-methyl-5-sulfamoylbenzoate
CID 55386289
[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate
CID 51934617
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-methoxy-5-sulfamoylbenzoate
CID 47008849
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 41079120
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449963
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate
CID 18199257
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate?
The IUPAC name of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate (CID 51928841) is [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate.
What is the SMILES notation for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate?
The canonical SMILES for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate is Cc1ccc(-c2nnc([C@H](C)OC(=O)c3cccc(S(N)(=O)=O)c3)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate?
The InChIKey is PVMCEMKEPOLUIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-11-6-8-13(9-7-11)17-21-20-16(26-17)12(2)25-18(22)14-4-3-5-15(10-14)27(19,23)24/h3-10,12H,1-2H3,(H2,19,23,24)/t12-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate?
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate has a molecular weight of 387.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate is sourced from PubChem (CID 51928841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).