2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide

C12H16N4O3S2 — CID 106391968

IUPAC2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide
SMILESCc1nc(CNS(=O)(=O)CCSc2ccccc2N)no1
InChIInChI=1S/C12H16N4O3S2/c1-9-15-12(16-19-9)8-14-21(17,18)7-6-20-11-5-3-2-4-10(11)13/h2-5,14H,6-8,13H2,1H3
InChIKeyZVWAZMFYKCXURP-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.17
Rot. Bonds7

About 2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide

2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide (PubChem CID 106391968) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide
PubChem CID106391968
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide
SMILESCc1nc(CNS(=O)(=O)CCSc2ccccc2N)no1
InChIInChI=1S/C12H16N4O3S2/c1-9-15-12(16-19-9)8-14-21(17,18)7-6-20-11-5-3-2-4-10(11)13/h2-5,14H,6-8,13H2,1H3
InChIKeyZVWAZMFYKCXURP-UHFFFAOYSA-N
XLogP1.17
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]sulfanylacetamide
CID 47063662
2-[(5-Tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-fluoroaniline
CID 43303968
2-[(3-Tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline
CID 43303996
5-Fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43303997
2-[(3-Butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline
CID 43303998
5-Fluoro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43304038
5-Fluoro-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43304041
2-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoroaniline
CID 43304320
5-Fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 43304326
5-Fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43304327
2-[(5-Ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-fluoroaniline
CID 54959394
3-amino-5-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 55205684

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide (CID 106391968) is 2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide is Cc1nc(CNS(=O)(=O)CCSc2ccccc2N)no1.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide?
The InChIKey is ZVWAZMFYKCXURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-9-15-12(16-19-9)8-14-21(17,18)7-6-20-11-5-3-2-4-10(11)13/h2-5,14H,6-8,13H2,1H3.
What are the key properties of 2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide?
2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide has a molecular weight of 328.42 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide is sourced from PubChem (CID 106391968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).