N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide

C17H14FN3O4S2 — CID 1432921

IUPACN-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccccc3F)o2)cc1
InChIInChI=1S/C17H14FN3O4S2/c1-27(23,24)21-12-8-6-11(7-9-12)16-19-20-17(25-16)26-10-15(22)13-4-2-3-5-14(13)18/h2-9,21H,10H2,1H3
InChIKeyCQYJZVDQOGLEJH-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.22
Rot. Bonds7

About N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide

N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide (PubChem CID 1432921) has the molecular formula C17H14FN3O4S2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
PubChem CID1432921
Molecular FormulaC17H14FN3O4S2
Molecular Weight407.45 g/mol
Exact Mass407.04
IUPAC NameN-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccccc3F)o2)cc1
InChIInChI=1S/C17H14FN3O4S2/c1-27(23,24)21-12-8-6-11(7-9-12)16-19-20-17(25-16)26-10-15(22)13-4-2-3-5-14(13)18/h2-9,21H,10H2,1H3
InChIKeyCQYJZVDQOGLEJH-UHFFFAOYSA-N
XLogP3.22
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide (CID 1432921) is N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccccc3F)o2)cc1.
What is the InChIKey of N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The InChIKey is CQYJZVDQOGLEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4S2/c1-27(23,24)21-12-8-6-11(7-9-12)16-19-20-17(25-16)26-10-15(22)13-4-2-3-5-14(13)18/h2-9,21H,10H2,1H3.
What are the key properties of N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide has a molecular weight of 407.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 1432921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).