N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine

C16H23N3O3S — CID 167783653

IUPACN-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine
SMILESCC(C)(C)c1nc(CCNCCS(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C16H23N3O3S/c1-16(2,3)15-18-14(19-22-15)9-10-17-11-12-23(20,21)13-7-5-4-6-8-13/h4-8,17H,9-12H2,1-3H3
InChIKeyFWBLPZNDYRUAEH-UHFFFAOYSA-N
MW337.44 g/mol
LogP1.97
Rot. Bonds7

About N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine

N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine (PubChem CID 167783653) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine
PubChem CID167783653
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine
SMILESCC(C)(C)c1nc(CCNCCS(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C16H23N3O3S/c1-16(2,3)15-18-14(19-22-15)9-10-17-11-12-23(20,21)13-7-5-4-6-8-13/h4-8,17H,9-12H2,1-3H3
InChIKeyFWBLPZNDYRUAEH-UHFFFAOYSA-N
XLogP1.97
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 110294366
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110294399
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3,4-dichlorobenzenesulfonamide
CID 110294380
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 75415023
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylbenzamide
CID 110294288
N-[2-(4-methoxyphenyl)sulfonylethyl]-2-phenylethanamine
CID 3050838
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2-thiazole-5-sulfonamide
CID 166291352
tert-butyl N-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethyl]carbamate
CID 11166151
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 110294381
N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
CID 113230159
5-tert-butyl-3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazole
CID 59848498
4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
CID 10141154

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine (CID 167783653) is N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine is CC(C)(C)c1nc(CCNCCS(=O)(=O)c2ccccc2)no1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine?
The InChIKey is FWBLPZNDYRUAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-16(2,3)15-18-14(19-22-15)9-10-17-11-12-23(20,21)13-7-5-4-6-8-13/h4-8,17H,9-12H2,1-3H3.
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine?
N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine has a molecular weight of 337.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine is sourced from PubChem (CID 167783653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).