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

C16H20ClN3O5S — CID 3931746

IUPACtert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C16H20ClN3O5S/c1-10(18-14(21)25-16(2,3)4)13-19-20-15(24-13)26(22,23)9-11-5-7-12(17)8-6-11/h5-8,10H,9H2,1-4H3,(H,18,21)
InChIKeyJPQAQNNEIFKPRM-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.28
Rot. Bonds5

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

tert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 3931746) has the molecular formula C16H20ClN3O5S and a molecular weight of 401.87 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID3931746
Molecular FormulaC16H20ClN3O5S
Molecular Weight401.87 g/mol
Exact Mass401.08
IUPAC Nametert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C16H20ClN3O5S/c1-10(18-14(21)25-16(2,3)4)13-19-20-15(24-13)26(22,23)9-11-5-7-12(17)8-6-11/h5-8,10H,9H2,1-4H3,(H,18,21)
InChIKeyJPQAQNNEIFKPRM-UHFFFAOYSA-N
XLogP3.28
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 3931746) is tert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)o1.
What is the InChIKey of tert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is JPQAQNNEIFKPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O5S/c1-10(18-14(21)25-16(2,3)4)13-19-20-15(24-13)26(22,23)9-11-5-7-12(17)8-6-11/h5-8,10H,9H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 401.87 g/mol, XLogP of 3.28, 5 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-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 3931746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).