5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide

C13H21BrN2O2S — CID 114625158

IUPAC5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C13H21BrN2O2S/c1-5-10(6-2)16(4)19(17,18)13-8-12(15)11(14)7-9(13)3/h7-8,10H,5-6,15H2,1-4H3
InChIKeyKLQWHMDZJHWBHI-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.15
Rot. Bonds5

About 5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide

5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide (PubChem CID 114625158) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
PubChem CID114625158
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C13H21BrN2O2S/c1-5-10(6-2)16(4)19(17,18)13-8-12(15)11(14)7-9(13)3/h7-8,10H,5-6,15H2,1-4H3
InChIKeyKLQWHMDZJHWBHI-UHFFFAOYSA-N
XLogP3.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.15
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-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985199
5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 65206520
5-amino-4-bromo-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 114625278
2,4-dimethyl-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43571021
5-amino-4-bromo-N-cyclopentyl-N,2-dimethylbenzenesulfonamide
CID 114625046
5-amino-4-bromo-N,2-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 114625565
5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 80645767
2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 114625351
5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114625910
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623
5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114626005
3-amino-4-fluoro-N,5-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 115421259

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide (CID 114625158) is 5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(C)S(=O)(=O)c1cc(N)c(Br)cc1C.
What is the InChIKey of 5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is KLQWHMDZJHWBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-5-10(6-2)16(4)19(17,18)13-8-12(15)11(14)7-9(13)3/h7-8,10H,5-6,15H2,1-4H3.
What are the key properties of 5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide?
5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 114625158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).