4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide

C9H13BrN2O3S2 — CID 113479659

IUPAC4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide
SMILESCS(=O)CCNS(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C9H13BrN2O3S2/c1-16(13)5-4-12-17(14,15)9-3-2-7(11)6-8(9)10/h2-3,6,12H,4-5,11H2,1H3
InChIKeyXMEYXXQNJUOONP-UHFFFAOYSA-N
MW341.25 g/mol
LogP0.69
Rot. Bonds5

About 4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide

4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide (PubChem CID 113479659) has the molecular formula C9H13BrN2O3S2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide
PubChem CID113479659
Molecular FormulaC9H13BrN2O3S2
Molecular Weight341.25 g/mol
Exact Mass339.96
IUPAC Name4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide
SMILESCS(=O)CCNS(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C9H13BrN2O3S2/c1-16(13)5-4-12-17(14,15)9-3-2-7(11)6-8(9)10/h2-3,6,12H,4-5,11H2,1H3
InChIKeyXMEYXXQNJUOONP-UHFFFAOYSA-N
XLogP0.69
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 50.69
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

4-amino-2-methyl-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 113479654
4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid
CID 102931661
4-bromo-2-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 116528850
4-amino-2-bromo-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 43256455
4-amino-2-bromo-N-(cyclopropylmethyl)benzenesulfonamide
CID 43255757
2-[(4-amino-2-bromophenyl)sulfonylamino]acetamide
CID 43255728
2,4-dibromo-N-(2-ethylsulfinylethyl)benzenesulfonamide
CID 113236203
4-amino-2-bromo-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106899208
4-amino-2-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43256797
4-amino-2-bromo-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65036761
5-amino-2-bromo-N-propylbenzenesulfonamide
CID 65202371
4-amino-2-bromo-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 63238661

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide (CID 113479659) is 4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide is CS(=O)CCNS(=O)(=O)c1ccc(N)cc1Br.
What is the InChIKey of 4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide?
The InChIKey is XMEYXXQNJUOONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3S2/c1-16(13)5-4-12-17(14,15)9-3-2-7(11)6-8(9)10/h2-3,6,12H,4-5,11H2,1H3.
What are the key properties of 4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide?
4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide has a molecular weight of 341.25 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-N-(2-methylsulfinylethyl)benzenesulfonamide is sourced from PubChem (CID 113479659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).