N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide

C22H25N3O4S2 — CID 1432741

IUPACN-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3c(C)c(C)cc(C)c3C)o2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-6-31(27,28)25-18-9-7-17(8-10-18)21-23-24-22(29-21)30-12-19(26)20-15(4)13(2)11-14(3)16(20)5/h7-11,25H,6,12H2,1-5H3
InChIKeyVCUNBKGRIBFTRL-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.71
Rot. Bonds8

About N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide

N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide (PubChem CID 1432741) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
PubChem CID1432741
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3c(C)c(C)cc(C)c3C)o2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-6-31(27,28)25-18-9-7-17(8-10-18)21-23-24-22(29-21)30-12-19(26)20-15(4)13(2)11-14(3)16(20)5/h7-11,25H,6,12H2,1-5H3
InChIKeyVCUNBKGRIBFTRL-UHFFFAOYSA-N
XLogP4.71
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.71
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-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide (CID 1432741) is N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3c(C)c(C)cc(C)c3C)o2)cc1.
What is the InChIKey of N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
The InChIKey is VCUNBKGRIBFTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-6-31(27,28)25-18-9-7-17(8-10-18)21-23-24-22(29-21)30-12-19(26)20-15(4)13(2)11-14(3)16(20)5/h7-11,25H,6,12H2,1-5H3.
What are the key properties of N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 459.59 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 1432741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).