4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide

C19H19Cl2N3O3S3 — CID 53484205

IUPAC4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C19H19Cl2N3O3S3/c1-28-11-10-17(24-30(25,26)16-8-6-15(21)7-9-16)18-22-23-19(27-18)29-12-13-2-4-14(20)5-3-13/h2-9,17,24H,10-12H2,1H3
InChIKeyJZFFNLJXVCDUML-UHFFFAOYSA-N
MW504.49 g/mol
LogP5.44
Rot. Bonds10

About 4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide

4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide (PubChem CID 53484205) has the molecular formula C19H19Cl2N3O3S3 and a molecular weight of 504.49 g/mol. Its IUPAC name is 4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide
PubChem CID53484205
Molecular FormulaC19H19Cl2N3O3S3
Molecular Weight504.49 g/mol
Exact Mass503.00
IUPAC Name4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C19H19Cl2N3O3S3/c1-28-11-10-17(24-30(25,26)16-8-6-15(21)7-9-16)18-22-23-19(27-18)29-12-13-2-4-14(20)5-3-13/h2-9,17,24H,10-12H2,1H3
InChIKeyJZFFNLJXVCDUML-UHFFFAOYSA-N
XLogP5.44
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide (CID 53484205) is 4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide is CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc(Cl)cc2)o1.
What is the InChIKey of 4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide?
The InChIKey is JZFFNLJXVCDUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S3/c1-28-11-10-17(24-30(25,26)16-8-6-15(21)7-9-16)18-22-23-19(27-18)29-12-13-2-4-14(20)5-3-13/h2-9,17,24H,10-12H2,1H3.
What are the key properties of 4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide?
4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide has a molecular weight of 504.49 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]benzenesulfonamide is sourced from PubChem (CID 53484205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).