2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide

C11H14N4O3S2 — CID 106392094

IUPAC2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide
SMILESNc1ccc(SCCS(=O)(=O)NCc2ncon2)cc1
InChIInChI=1S/C11H14N4O3S2/c12-9-1-3-10(4-2-9)19-5-6-20(16,17)14-7-11-13-8-18-15-11/h1-4,8,14H,5-7,12H2
InChIKeyJZMLEIHTLCNTIJ-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.86
Rot. Bonds7

About 2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide

2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide (PubChem CID 106392094) has the molecular formula C11H14N4O3S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide
PubChem CID106392094
Molecular FormulaC11H14N4O3S2
Molecular Weight314.39 g/mol
Exact Mass314.05
IUPAC Name2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide
SMILESNc1ccc(SCCS(=O)(=O)NCc2ncon2)cc1
InChIInChI=1S/C11H14N4O3S2/c12-9-1-3-10(4-2-9)19-5-6-20(16,17)14-7-11-13-8-18-15-11/h1-4,8,14H,5-7,12H2
InChIKeyJZMLEIHTLCNTIJ-UHFFFAOYSA-N
XLogP0.86
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.86
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-(4-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 82872802
2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 65104149
2-(cyclopropylamino)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide
CID 106410989
3-amino-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 114182887
N-(1,2,4-oxadiazol-3-ylmethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 114185428
4-(1,2,4-oxadiazol-3-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 106399440
4-(1-aminoethyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106401433
3-amino-2,4-dichloro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392127
4-(2-aminoethoxy)-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410993
2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
CID 104827303
2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide
CID 83012669
4-amino-3-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106402302

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide (CID 106392094) is 2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide is Nc1ccc(SCCS(=O)(=O)NCc2ncon2)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide?
The InChIKey is JZMLEIHTLCNTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S2/c12-9-1-3-10(4-2-9)19-5-6-20(16,17)14-7-11-13-8-18-15-11/h1-4,8,14H,5-7,12H2.
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide?
2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide has a molecular weight of 314.39 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 106392094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).