4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide

C20H20FN3O4S2 — CID 43974120

IUPAC4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
SMILESCSc1ccc(Cc2nnc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C20H20FN3O4S2/c1-29-16-8-4-14(5-9-16)13-19-23-24-20(28-19)22-18(25)3-2-12-30(26,27)17-10-6-15(21)7-11-17/h4-11H,2-3,12-13H2,1H3,(H,22,24,25)
InChIKeyPGPNJOHJEUQSNS-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.71
Rot. Bonds9

About 4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide

4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide (PubChem CID 43974120) has the molecular formula C20H20FN3O4S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
PubChem CID43974120
Molecular FormulaC20H20FN3O4S2
Molecular Weight449.53 g/mol
Exact Mass449.09
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
SMILESCSc1ccc(Cc2nnc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C20H20FN3O4S2/c1-29-16-8-4-14(5-9-16)13-19-23-24-20(28-19)22-18(25)3-2-12-30(26,27)17-10-6-15(21)7-11-17/h4-11H,2-3,12-13H2,1H3,(H,22,24,25)
InChIKeyPGPNJOHJEUQSNS-UHFFFAOYSA-N
XLogP3.71
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide (CID 43974120) is 4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide is CSc1ccc(Cc2nnc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)o2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?
The InChIKey is PGPNJOHJEUQSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S2/c1-29-16-8-4-14(5-9-16)13-19-23-24-20(28-19)22-18(25)3-2-12-30(26,27)17-10-6-15(21)7-11-17/h4-11H,2-3,12-13H2,1H3,(H,22,24,25).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide?
4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide has a molecular weight of 449.53 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide is sourced from PubChem (CID 43974120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).