tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate

C22H23Cl2N3O5S — CID 3750209

About tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (PubChem CID 3750209) has the molecular formula C22H23Cl2N3O5S and a molecular weight of 512.42 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
• PubChem CID: 3750209
• Molecular Formula: C22H23Cl2N3O5S
• Molecular Weight: 512.42 g/mol
• Exact Mass: 511.07
• IUPAC Name: tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)c1nnc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C22H23Cl2N3O5S/c1-22(2,3)32-20(28)25-18(12-14-7-5-4-6-8-14)19-26-27-21(31-19)33(29,30)13-15-9-10-16(23)17(24)11-15/h4-11,18H,12-13H2,1-3H3,(H,25,28)
• InChIKey: WOPJNNAWNOUSSH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 111.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (CID 3750209) is tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)c1nnc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)o1.

What is the InChIKey of tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?

The InChIKey is WOPJNNAWNOUSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O5S/c1-22(2,3)32-20(28)25-18(12-14-7-5-4-6-8-14)19-26-27-21(31-19)33(29,30)13-15-9-10-16(23)17(24)11-15/h4-11,18H,12-13H2,1-3H3,(H,25,28).

What are the key properties of tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?

tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate has a molecular weight of 512.42 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 3750209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).