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N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide

C14H18ClN3O4S — CID 167953701

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)Cc1nc(COc2ccc(Cl)cc2)no1
InChIInChI=1S/C14H18ClN3O4S/c1-14(2,3)18-23(19,20)9-13-16-12(17-22-13)8-21-11-6-4-10(15)5-7-11/h4-7,18H,8-9H2,1-3H3
InChIKeyYUMHWCYWCVSRCX-UHFFFAOYSA-N
MW359.84 g/mol
LogP2.52
Rot. Bonds6

About N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide

N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide (PubChem CID 167953701) has the molecular formula C14H18ClN3O4S and a molecular weight of 359.84 g/mol. Its IUPAC name is N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide
PubChem CID167953701
Molecular FormulaC14H18ClN3O4S
Molecular Weight359.84 g/mol
Exact Mass359.07
IUPAC NameN-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)Cc1nc(COc2ccc(Cl)cc2)no1
InChIInChI=1S/C14H18ClN3O4S/c1-14(2,3)18-23(19,20)9-13-16-12(17-22-13)8-21-11-6-4-10(15)5-7-11/h4-7,18H,8-9H2,1-3H3
InChIKeyYUMHWCYWCVSRCX-UHFFFAOYSA-N
XLogP2.52
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide?
The IUPAC name of N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide (CID 167953701) is N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide is CC(C)(C)NS(=O)(=O)Cc1nc(COc2ccc(Cl)cc2)no1.
What is the InChIKey of N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide?
The InChIKey is YUMHWCYWCVSRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4S/c1-14(2,3)18-23(19,20)9-13-16-12(17-22-13)8-21-11-6-4-10(15)5-7-11/h4-7,18H,8-9H2,1-3H3.
What are the key properties of N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide?
N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide has a molecular weight of 359.84 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide is sourced from PubChem (CID 167953701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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