methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate

C18H15N3O6S — CID 44921757

IUPACmethyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nnc(CS(=O)(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C18H15N3O6S/c1-26-17(23)13-9-7-12(8-10-13)16(22)19-18-21-20-15(27-18)11-28(24,25)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,21,22)
InChIKeyDMALAZOKHYSUJL-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.08
Rot. Bonds6

About methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate

methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate (PubChem CID 44921757) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
PubChem CID44921757
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Namemethyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nnc(CS(=O)(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C18H15N3O6S/c1-26-17(23)13-9-7-12(8-10-13)16(22)19-18-21-20-15(27-18)11-28(24,25)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,21,22)
InChIKeyDMALAZOKHYSUJL-UHFFFAOYSA-N
XLogP2.08
TPSA128.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate with MolForge

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Related Compounds

N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-bromobenzamide
CID 44921722
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylbenzamide
CID 44921813
N-[5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide
CID 44921964
N-[5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybenzamide
CID 44921919
methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973208
N-[5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfanylbenzamide
CID 44921962
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-2,2-diphenylacetamide
CID 44921766
methyl 4-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973752
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 44921756
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dichlorobenzamide
CID 44921726
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 44921833
methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 146021024

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate (CID 44921757) is methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nnc(CS(=O)(=O)c3ccccc3)o2)cc1.
What is the InChIKey of methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The InChIKey is DMALAZOKHYSUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-26-17(23)13-9-7-12(8-10-13)16(22)19-18-21-20-15(27-18)11-28(24,25)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,21,22).
What are the key properties of methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate has a molecular weight of 401.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 44921757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).