4-(azirin-1-ylsulfonyl)aniline

C8H8N2O2S — CID 149149794

IUPAC4-(azirin-1-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2C=C2)cc1
InChIInChI=1S/C8H8N2O2S/c9-7-1-3-8(4-2-7)13(11,12)10-5-6-10/h1-6H,9H2
InChIKeyLBVXJRALSQHCLH-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.74
Rot. Bonds2

About 4-(azirin-1-ylsulfonyl)aniline

4-(azirin-1-ylsulfonyl)aniline (PubChem CID 149149794) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 4-(azirin-1-ylsulfonyl)aniline.

Molecular Properties

Compound Name4-(azirin-1-ylsulfonyl)aniline
PubChem CID149149794
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name4-(azirin-1-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2C=C2)cc1
InChIInChI=1S/C8H8N2O2S/c9-7-1-3-8(4-2-7)13(11,12)10-5-6-10/h1-6H,9H2
InChIKeyLBVXJRALSQHCLH-UHFFFAOYSA-N
XLogP0.74
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(azirin-1-ylsulfonyl)aniline?
The IUPAC name of 4-(azirin-1-ylsulfonyl)aniline (CID 149149794) is 4-(azirin-1-ylsulfonyl)aniline.
What is the SMILES notation for 4-(azirin-1-ylsulfonyl)aniline?
The canonical SMILES for 4-(azirin-1-ylsulfonyl)aniline is Nc1ccc(S(=O)(=O)N2C=C2)cc1.
What is the InChIKey of 4-(azirin-1-ylsulfonyl)aniline?
The InChIKey is LBVXJRALSQHCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c9-7-1-3-8(4-2-7)13(11,12)10-5-6-10/h1-6H,9H2.
What are the key properties of 4-(azirin-1-ylsulfonyl)aniline?
4-(azirin-1-ylsulfonyl)aniline has a molecular weight of 196.23 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azirin-1-ylsulfonyl)aniline is sourced from PubChem (CID 149149794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).