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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Related Compounds

CID 75505
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CID 697450
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CID 818368
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CID 974925
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CID 1981901
CID 1981901
CID 1984308
CID 1984308
CID 647980
CID 647980
CID 654288
CID 654288
CID 1432093
CID 1432093
CID 3132283
CID 3132283
CID 745321
CID 745321
CID 3458383
CID 3458383

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).