4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide

C9H12N2O3S2 — CID 82899958

IUPAC4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide
SMILESNc1ccc(S(N)(=O)=O)cc1SC1COC1
InChIInChI=1S/C9H12N2O3S2/c10-8-2-1-7(16(11,12)13)3-9(8)15-6-4-14-5-6/h1-3,6H,4-5,10H2,(H2,11,12,13)
InChIKeySNFWUQWPIAFSFC-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.41
Rot. Bonds3

About 4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide

4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide (PubChem CID 82899958) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide
PubChem CID82899958
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide
SMILESNc1ccc(S(N)(=O)=O)cc1SC1COC1
InChIInChI=1S/C9H12N2O3S2/c10-8-2-1-7(16(11,12)13)3-9(8)15-6-4-14-5-6/h1-3,6H,4-5,10H2,(H2,11,12,13)
InChIKeySNFWUQWPIAFSFC-UHFFFAOYSA-N
XLogP0.41
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethanol, 2-((4-aminophenyl)sulfonyl)-, 1-(hydrogen sulfate)
CID 75615
2-Amino-5-(2-sulfatoethylsulfonyl)benzenesulfonic acid
CID 10915390
2-((P-Aminophenyl)sulfonyl)ethanol
CID 78906
4-(3-Hydroxypropylsulfonyl)-3-aminobenzenesulfonamide
CID 13960369
Sodium 2-(p-aminophenylsulfonyl)ethyl sulfate
CID 23681028
3-Amino-4-(2-hydroxyethanesulfonyl)benzene-1-sulfonamide
CID 13960370
2-Amino-5-(4-aminobenzene-1-sulfonyl)benzene-1-sulfonamide
CID 242460
2-(2-Aminobenzene-1-sulfonyl)ethan-1-ol
CID 13765253
2-(2-Aminobenzenesulfonyl)acetonitrile
CID 53337160
N-[2-amino-5-(4-aminophenyl)sulfonyl-phenyl]sulfonylacetamide
CID 460665
3-(2,4-Di-fluorothiophenoxy)-4-methylsulfonylamino-benzenesulfonamide
CID 129718344
2-[(2-Hydroxyeth-yl)sulphinyl]aniline
CID 70452531

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide (CID 82899958) is 4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide is Nc1ccc(S(N)(=O)=O)cc1SC1COC1.
What is the InChIKey of 4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide?
The InChIKey is SNFWUQWPIAFSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c10-8-2-1-7(16(11,12)13)3-9(8)15-6-4-14-5-6/h1-3,6H,4-5,10H2,(H2,11,12,13).
What are the key properties of 4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide?
4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide has a molecular weight of 260.34 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 82899958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).