(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate

C20H14FN3O5S2 — CID 16599491

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H14FN3O5S2/c21-15-3-7-17(8-4-15)31(26,27)24-16-5-1-13(2-6-16)20(25)28-11-18-22-19(23-29-18)14-9-10-30-12-14/h1-10,12,24H,11H2
InChIKeyRDCXTRTVRFAOTR-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.09
Rot. Bonds7

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 16599491) has the molecular formula C20H14FN3O5S2 and a molecular weight of 459.48 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID16599491
Molecular FormulaC20H14FN3O5S2
Molecular Weight459.48 g/mol
Exact Mass459.04
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H14FN3O5S2/c21-15-3-7-17(8-4-15)31(26,27)24-16-5-1-13(2-6-16)20(25)28-11-18-22-19(23-29-18)14-9-10-30-12-14/h1-10,12,24H,11H2
InChIKeyRDCXTRTVRFAOTR-UHFFFAOYSA-N
XLogP4.09
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 8951988
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CID 8988578
CID 16595134
CID 16595134
CID 16595730
CID 16595730
CID 16596223
CID 16596223
CID 16599484
CID 16599484
CID 16599485
CID 16599485
CID 16599487
CID 16599487
CID 16599489
CID 16599489

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate (CID 16599491) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate is O=C(OCc1nc(-c2ccsc2)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is RDCXTRTVRFAOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O5S2/c21-15-3-7-17(8-4-15)31(26,27)24-16-5-1-13(2-6-16)20(25)28-11-18-22-19(23-29-18)14-9-10-30-12-14/h1-10,12,24H,11H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 459.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16599491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).