(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C20H21N3O5S — CID 7753629

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C20H21N3O5S/c1-14(2)23(3)29(25,26)17-11-7-10-16(12-17)20(24)27-13-18-21-22-19(28-18)15-8-5-4-6-9-15/h4-12,14H,13H2,1-3H3
InChIKeyHHGUJRJPAKMQTQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.12
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 7753629) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID7753629
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C20H21N3O5S/c1-14(2)23(3)29(25,26)17-11-7-10-16(12-17)20(24)27-13-18-21-22-19(28-18)15-8-5-4-6-9-15/h4-12,14H,13H2,1-3H3
InChIKeyHHGUJRJPAKMQTQ-UHFFFAOYSA-N
XLogP3.12
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzoyloxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30547919
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate
CID 47009513
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(carbamoylamino)benzoate
CID 26178971
(4-methylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753628
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2647341
2-phenoxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753616
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 55475604
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985549
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204486
[2-(difluoromethoxy)phenyl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 46544000
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520954

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 7753629) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate is CC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is HHGUJRJPAKMQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-14(2)23(3)29(25,26)17-11-7-10-16(12-17)20(24)27-13-18-21-22-19(28-18)15-8-5-4-6-9-15/h4-12,14H,13H2,1-3H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 415.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 7753629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).