5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide

C12H19BrN2O2S — CID 65206520

IUPAC5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-4-10(5-2)15(3)18(16,17)12-8-9(14)6-7-11(12)13/h6-8,10H,4-5,14H2,1-3H3
InChIKeyDXIZPFRKSZNEHI-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.84
Rot. Bonds5

About 5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide

5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide (PubChem CID 65206520) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
PubChem CID65206520
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-4-10(5-2)15(3)18(16,17)12-8-9(14)6-7-11(12)13/h6-8,10H,4-5,14H2,1-3H3
InChIKeyDXIZPFRKSZNEHI-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
5-amino-2-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 65207033
5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 114625158
2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43429131
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623
5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81052656
5-amino-2-bromo-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 65206643
5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 80645767
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
5-amino-2-bromo-N-(4-fluorophenyl)-N-methylbenzenesulfonamide
CID 65207218
4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43571742
2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
CID 65207012

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide (CID 65206520) is 5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(C)S(=O)(=O)c1cc(N)ccc1Br.
What is the InChIKey of 5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is DXIZPFRKSZNEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-4-10(5-2)15(3)18(16,17)12-8-9(14)6-7-11(12)13/h6-8,10H,4-5,14H2,1-3H3.
What are the key properties of 5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide?
5-amino-2-bromo-N-methyl-N-pentan-3-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 5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 65206520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).