5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide

C11H17BrN2O3S — CID 81414235

IUPAC5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1cc(N)c(Br)cc1OC
InChIInChI=1S/C11H17BrN2O3S/c1-4-7(2)14-18(15,16)11-6-9(13)8(12)5-10(11)17-3/h5-7,14H,4,13H2,1-3H3
InChIKeyPVZUSXMMLFQSSN-UHFFFAOYSA-N
MW337.24 g/mol
LogP2.12
Rot. Bonds5

About 5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide

5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide (PubChem CID 81414235) has the molecular formula C11H17BrN2O3S and a molecular weight of 337.24 g/mol. Its IUPAC name is 5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide
PubChem CID81414235
Molecular FormulaC11H17BrN2O3S
Molecular Weight337.24 g/mol
Exact Mass336.01
IUPAC Name5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1cc(N)c(Br)cc1OC
InChIInChI=1S/C11H17BrN2O3S/c1-4-7(2)14-18(15,16)11-6-9(13)8(12)5-10(11)17-3/h5-7,14H,4,13H2,1-3H3
InChIKeyPVZUSXMMLFQSSN-UHFFFAOYSA-N
XLogP2.12
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.12
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

5-amino-4-bromo-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 81414481
2-[(5-amino-4-bromo-2-methoxyphenyl)sulfonylamino]-N-ethylpropanamide
CID 81396931
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
5-amino-4-bromo-N-(1-cyclopropylethyl)-2-methoxybenzenesulfonamide
CID 81413597
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460098
N-[(2R)-butan-2-yl]-2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonamide
CID 39845386
5-amino-4-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 81414818
5-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 81413927
N-[(2R)-butan-2-yl]-5-tert-butyl-2-methoxybenzenesulfonamide
CID 42065813
5-amino-N-(1-cyclopropylpropan-2-yl)-2-methoxy-4-methylbenzenesulfonamide
CID 79974308
5-amino-4-bromo-2-methoxy-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 81397159
5-amino-4-bromo-2-methoxy-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113485245

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide (CID 81414235) is 5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide is CCC(C)NS(=O)(=O)c1cc(N)c(Br)cc1OC.
What is the InChIKey of 5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide?
The InChIKey is PVZUSXMMLFQSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3S/c1-4-7(2)14-18(15,16)11-6-9(13)8(12)5-10(11)17-3/h5-7,14H,4,13H2,1-3H3.
What are the key properties of 5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide?
5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide has a molecular weight of 337.24 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide is sourced from PubChem (CID 81414235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).