3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine

C11H14N4O3S — CID 106394075

IUPAC3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCS(=O)(=O)c1cccc(NCCc2ncon2)c1N
InChIInChI=1S/C11H14N4O3S/c1-19(16,17)9-4-2-3-8(11(9)12)13-6-5-10-14-7-18-15-10/h2-4,7,13H,5-6,12H2,1H3
InChIKeyBJQFBIHAOKLYJB-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.71
Rot. Bonds5

About 3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine

3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 106394075) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
PubChem CID106394075
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCS(=O)(=O)c1cccc(NCCc2ncon2)c1N
InChIInChI=1S/C11H14N4O3S/c1-19(16,17)9-4-2-3-8(11(9)12)13-6-5-10-14-7-18-15-10/h2-4,7,13H,5-6,12H2,1H3
InChIKeyBJQFBIHAOKLYJB-UHFFFAOYSA-N
XLogP0.71
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.71
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

3-fluoro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394045
2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide
CID 106393454
1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
CID 106412197
2-(ethylamino)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106408027
3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106408060
2-(2-amino-3-methylsulfonylanilino)ethylurea
CID 83117083
4-amino-N-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzamide
CID 106393963
2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine
CID 106394049
3,5-difluoro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394020
4-methyl-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridine-2,3-diamine
CID 106394129
4-iodo-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106393935
3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426460

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine (CID 106394075) is 3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine is CS(=O)(=O)c1cccc(NCCc2ncon2)c1N.
What is the InChIKey of 3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is BJQFBIHAOKLYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-19(16,17)9-4-2-3-8(11(9)12)13-6-5-10-14-7-18-15-10/h2-4,7,13H,5-6,12H2,1H3.
What are the key properties of 3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine?
3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine has a molecular weight of 282.32 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 106394075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).