3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide

C13H13BrN2O2S2 — CID 115328665

IUPAC3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide
SMILESCSc1ccc(NS(=O)(=O)c2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C13H13BrN2O2S2/c1-19-10-4-2-9(3-5-10)16-20(17,18)11-6-7-12(14)13(15)8-11/h2-8,16H,15H2,1H3
InChIKeyJCKMEDCVGFXYAN-UHFFFAOYSA-N
MW373.30 g/mol
LogP3.55
Rot. Bonds4

About 3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide

3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide (PubChem CID 115328665) has the molecular formula C13H13BrN2O2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide
PubChem CID115328665
Molecular FormulaC13H13BrN2O2S2
Molecular Weight373.30 g/mol
Exact Mass371.96
IUPAC Name3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide
SMILESCSc1ccc(NS(=O)(=O)c2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C13H13BrN2O2S2/c1-19-10-4-2-9(3-5-10)16-20(17,18)11-6-7-12(14)13(15)8-11/h2-8,16H,15H2,1H3
InChIKeyJCKMEDCVGFXYAN-UHFFFAOYSA-N
XLogP3.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methoxy-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 28528828
4-amino-3-methoxy-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 81440404
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 115328671
4-hydrazinyl-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 43454843
4-[(4-methylsulfanylphenyl)sulfonylamino]-N-phenylbenzenesulfonamide
CID 1249295
3-amino-4-bromo-N-[4-(2-hydroxyethyl)phenyl]benzenesulfonamide
CID 115329060
3-amino-4-bromo-N-thiophen-3-ylbenzenesulfonamide
CID 115329583
3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 115329223
3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 115329248
3-amino-4-bromo-N-(2-bromo-4-fluorophenyl)benzenesulfonamide
CID 115328712
3-amino-4-bromo-N-(5-bromo-2-methylphenyl)benzenesulfonamide
CID 115328843
3-amino-4-bromo-N-(2-fluoro-5-methylphenyl)benzenesulfonamide
CID 115328714

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide (CID 115328665) is 3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide is CSc1ccc(NS(=O)(=O)c2ccc(Br)c(N)c2)cc1.
What is the InChIKey of 3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide?
The InChIKey is JCKMEDCVGFXYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S2/c1-19-10-4-2-9(3-5-10)16-20(17,18)11-6-7-12(14)13(15)8-11/h2-8,16H,15H2,1H3.
What are the key properties of 3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide?
3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide has a molecular weight of 373.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide is sourced from PubChem (CID 115328665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).