4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline

C9H9N3O3S — CID 133080664

IUPAC4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline
SMILESCS(=O)(=O)c1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C9H9N3O3S/c1-16(13,14)9-12-11-8(15-9)6-2-4-7(10)5-3-6/h2-5H,10H2,1H3
InChIKeyULORBWQDLLOPLY-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.72
Rot. Bonds2

About 4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline

4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline (PubChem CID 133080664) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline.

Molecular Properties

Compound Name4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline
PubChem CID133080664
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline
SMILESCS(=O)(=O)c1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C9H9N3O3S/c1-16(13,14)9-12-11-8(15-9)6-2-4-7(10)5-3-6/h2-5H,10H2,1H3
InChIKeyULORBWQDLLOPLY-UHFFFAOYSA-N
XLogP0.72
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline?
The IUPAC name of 4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline (CID 133080664) is 4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline.
What is the SMILES notation for 4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline?
The canonical SMILES for 4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline is CS(=O)(=O)c1nnc(-c2ccc(N)cc2)o1.
What is the InChIKey of 4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline?
The InChIKey is ULORBWQDLLOPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-16(13,14)9-12-11-8(15-9)6-2-4-7(10)5-3-6/h2-5H,10H2,1H3.
What are the key properties of 4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline?
4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline has a molecular weight of 239.26 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)aniline is sourced from PubChem (CID 133080664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).