N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C22H24FN3O4S2 — CID 2087304

IUPACN,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccc(F)cc3)o2)c1
InChIInChI=1S/C22H24FN3O4S2/c1-3-26(4-2)32(28,29)19-8-5-7-17(15-19)21-24-25-22(30-21)31-14-6-9-20(27)16-10-12-18(23)13-11-16/h5,7-8,10-13,15H,3-4,6,9,14H2,1-2H3
InChIKeyRKTZBNNCCQDEIU-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.66
Rot. Bonds11

About N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 2087304) has the molecular formula C22H24FN3O4S2 and a molecular weight of 477.58 g/mol. Its IUPAC name is N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID2087304
Molecular FormulaC22H24FN3O4S2
Molecular Weight477.58 g/mol
Exact Mass477.12
IUPAC NameN,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccc(F)cc3)o2)c1
InChIInChI=1S/C22H24FN3O4S2/c1-3-26(4-2)32(28,29)19-8-5-7-17(15-19)21-24-25-22(30-21)31-14-6-9-20(27)16-10-12-18(23)13-11-16/h5,7-8,10-13,15H,3-4,6,9,14H2,1-2H3
InChIKeyRKTZBNNCCQDEIU-UHFFFAOYSA-N
XLogP4.66
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 2087304) is N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccc(F)cc3)o2)c1.
What is the InChIKey of N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is RKTZBNNCCQDEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S2/c1-3-26(4-2)32(28,29)19-8-5-7-17(15-19)21-24-25-22(30-21)31-14-6-9-20(27)16-10-12-18(23)13-11-16/h5,7-8,10-13,15H,3-4,6,9,14H2,1-2H3.
What are the key properties of N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 477.58 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 2087304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).