4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide

C12H19BrN2O2S — CID 43571742

IUPAC4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-4-5-9(2)15(3)18(16,17)12-7-6-10(14)8-11(12)13/h6-9H,4-5,14H2,1-3H3
InChIKeyJSDQSXJFPVSLTJ-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.84
Rot. Bonds5

About 4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide

4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 43571742) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID43571742
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-4-5-9(2)15(3)18(16,17)12-7-6-10(14)8-11(12)13/h6-9H,4-5,14H2,1-3H3
InChIKeyJSDQSXJFPVSLTJ-UHFFFAOYSA-N
XLogP2.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.84
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

5-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 65206521
4-amino-2-bromo-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587401
methyl 4-amino-2-[methyl(pentan-2-yl)sulfamoyl]benzoate
CID 102930981
4-amino-2-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577739
4-amino-2-bromo-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111455
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 81471421
4-amino-2-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105488
5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 65206520
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 103077303
4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide
CID 55139512
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81487750
5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43571746

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide (CID 43571742) is 4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1ccc(N)cc1Br.
What is the InChIKey of 4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is JSDQSXJFPVSLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-4-5-9(2)15(3)18(16,17)12-7-6-10(14)8-11(12)13/h6-9H,4-5,14H2,1-3H3.
What are the key properties of 4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide?
4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43571742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).