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

C16H19Cl2N3O5S — CID 665449

IUPACtert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C16H19Cl2N3O5S/c1-16(2,3)26-14(22)19-7-6-13-20-21-15(25-13)27(23,24)9-10-4-5-11(17)8-12(10)18/h4-5,8H,6-7,9H2,1-3H3,(H,19,22)
InChIKeyKTPSEIKHZBDCBJ-UHFFFAOYSA-N
MW436.32 g/mol
LogP3.42
Rot. Bonds6

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

tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 665449) has the molecular formula C16H19Cl2N3O5S and a molecular weight of 436.32 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID665449
Molecular FormulaC16H19Cl2N3O5S
Molecular Weight436.32 g/mol
Exact Mass435.04
IUPAC Nametert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C16H19Cl2N3O5S/c1-16(2,3)26-14(22)19-7-6-13-20-21-15(25-13)27(23,24)9-10-4-5-11(17)8-12(10)18/h4-5,8H,6-7,9H2,1-3H3,(H,19,22)
InChIKeyKTPSEIKHZBDCBJ-UHFFFAOYSA-N
XLogP3.42
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate with MolForge

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Related Compounds

Tert-butyl (2-{5-[(2,4-dichlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate
CID 1988912
tert-butyl N-[[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 44450464
tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 4257872
Tert-butyl (2-(5-((2-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 662916
(S)-tert-butyl (1-(5-((2,4-dichlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 1892000
tert-butyl N-[2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 1973366
Tert-butyl (2-{5-[(2,6-dichlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate
CID 2012530
Tert-butyl (1-{5-[(2-chlorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate
CID 3549216
Tert-butyl (1-{5-[(4-chlorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate
CID 3931746
(S)-tert-butyl (1-(5-((2-chloro-6-fluorobenzyl)sulfonyl)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 2014451
(S)-tert-butyl (1-(5-((2,6-dichlorobenzyl)sulfonyl)-1,3,4-oxadiazol-2-yl)-2-methylpropyl)carbamate
CID 2024777
Tert-butyl (2-(5-((2-fluorobenzyl)sulfonyl)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
CID 1837965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 665449) is tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is KTPSEIKHZBDCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O5S/c1-16(2,3)26-14(22)19-7-6-13-20-21-15(25-13)27(23,24)9-10-4-5-11(17)8-12(10)18/h4-5,8H,6-7,9H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 436.32 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 665449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).