5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide

C12H19BrN2O2S — CID 114625611

IUPAC5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C12H19BrN2O2S/c1-4-8(2)7-15-18(16,17)12-6-11(14)10(13)5-9(12)3/h5-6,8,15H,4,7,14H2,1-3H3
InChIKeyHTCCETKFHNXWKV-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.66
Rot. Bonds5

About 5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide

5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide (PubChem CID 114625611) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide
PubChem CID114625611
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C12H19BrN2O2S/c1-4-8(2)7-15-18(16,17)12-6-11(14)10(13)5-9(12)3/h5-6,8,15H,4,7,14H2,1-3H3
InChIKeyHTCCETKFHNXWKV-UHFFFAOYSA-N
XLogP2.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4,5-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 62699271
5-amino-4-bromo-N-(2-cyclopropylpropyl)-2-methylbenzenesulfonamide
CID 114626150
2-amino-4-bromo-N-(2-methylbutyl)benzenesulfonamide
CID 62700584
5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114940420
5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 114626119
4-amino-2,6-dibromo-N-(2-methylbutyl)benzenesulfonamide
CID 62700585
2-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-N,N-diethylacetamide
CID 114626087
2-amino-N-(2-methylbutyl)benzenesulfonamide
CID 62699266
2-bromo-N-(2-methylbutyl)benzenesulfonamide
CID 3614286
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-3-ethylurea
CID 114626310
5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide
CID 106249898
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide (CID 114625611) is 5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide is CCC(C)CNS(=O)(=O)c1cc(N)c(Br)cc1C.
What is the InChIKey of 5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide?
The InChIKey is HTCCETKFHNXWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-4-8(2)7-15-18(16,17)12-6-11(14)10(13)5-9(12)3/h5-6,8,15H,4,7,14H2,1-3H3.
What are the key properties of 5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide?
5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 114625611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).