3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide

C10H16BrN3O2S — CID 115328557

IUPAC3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H16BrN3O2S/c1-14(2)6-5-13-17(15,16)8-3-4-9(11)10(12)7-8/h3-4,7,13H,5-6,12H2,1-2H3
InChIKeyJEQAIYJDMGJJJP-UHFFFAOYSA-N
MW322.23 g/mol
LogP0.87
Rot. Bonds5

About 3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide

3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 115328557) has the molecular formula C10H16BrN3O2S and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
PubChem CID115328557
Molecular FormulaC10H16BrN3O2S
Molecular Weight322.23 g/mol
Exact Mass321.01
IUPAC Name3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H16BrN3O2S/c1-14(2)6-5-13-17(15,16)8-3-4-9(11)10(12)7-8/h3-4,7,13H,5-6,12H2,1-2H3
InChIKeyJEQAIYJDMGJJJP-UHFFFAOYSA-N
XLogP0.87
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 50.87
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-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034348
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 113288285
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide
CID 115328871
3-amino-4-bromo-N-(2-cyclopentylethyl)benzenesulfonamide
CID 115328855
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 115329072
3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106324544
3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 115328936
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 115329475
3-amino-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 115328602

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 115328557) is 3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The InChIKey is JEQAIYJDMGJJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2S/c1-14(2)6-5-13-17(15,16)8-3-4-9(11)10(12)7-8/h3-4,7,13H,5-6,12H2,1-2H3.
What are the key properties of 3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 322.23 g/mol, XLogP of 0.87, 5 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-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 115328557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).