N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide

C22H19N3O3S2 — CID 1432093

IUPACN-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C22H19N3O3S2/c1-16-7-9-17(10-8-16)15-29-22-24-23-21(28-22)18-11-13-19(14-12-18)25-30(26,27)20-5-3-2-4-6-20/h2-14,25H,15H2,1H3
InChIKeyOCQKAPSFDCOROC-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.14
Rot. Bonds7

About N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide

N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide (PubChem CID 1432093) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
PubChem CID1432093
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC NameN-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C22H19N3O3S2/c1-16-7-9-17(10-8-16)15-29-22-24-23-21(28-22)18-11-13-19(14-12-18)25-30(26,27)20-5-3-2-4-6-20/h2-14,25H,15H2,1H3
InChIKeyOCQKAPSFDCOROC-UHFFFAOYSA-N
XLogP5.14
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide (CID 1432093) is N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide is Cc1ccc(CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)cc1.
What is the InChIKey of N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
The InChIKey is OCQKAPSFDCOROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-16-7-9-17(10-8-16)15-29-22-24-23-21(28-22)18-11-13-19(14-12-18)25-30(26,27)20-5-3-2-4-6-20/h2-14,25H,15H2,1H3.
What are the key properties of N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide has a molecular weight of 437.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 1432093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).