5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide

C12H19BrN2O3S — CID 106077537

IUPAC5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1cc(CN)ccc1Br
InChIInChI=1S/C12H19BrN2O3S/c1-9(2)18-6-5-15-19(16,17)12-7-10(8-14)3-4-11(12)13/h3-4,7,9,15H,5-6,8,14H2,1-2H3
InChIKeyNJPMWJZQVLMYIS-UHFFFAOYSA-N
MW351.27 g/mol
LogP1.61
Rot. Bonds7

About 5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide

5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide (PubChem CID 106077537) has the molecular formula C12H19BrN2O3S and a molecular weight of 351.27 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
PubChem CID106077537
Molecular FormulaC12H19BrN2O3S
Molecular Weight351.27 g/mol
Exact Mass350.03
IUPAC Name5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1cc(CN)ccc1Br
InChIInChI=1S/C12H19BrN2O3S/c1-9(2)18-6-5-15-19(16,17)12-7-10(8-14)3-4-11(12)13/h3-4,7,9,15H,5-6,8,14H2,1-2H3
InChIKeyNJPMWJZQVLMYIS-UHFFFAOYSA-N
XLogP1.61
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104759938
5-(aminomethyl)-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81067632
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106016293
5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 114626119
5-(aminomethyl)-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106079153
4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055573
5-(aminomethyl)-2-bromo-N-pentan-2-ylbenzenesulfonamide
CID 106046490
4-bromo-3-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 113431383
5-(aminomethyl)-2-bromo-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 106062370
3-(aminomethyl)-2,4-dichloro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077482
4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide
CID 106091823

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide (CID 106077537) is 5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide is CC(C)OCCNS(=O)(=O)c1cc(CN)ccc1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The InChIKey is NJPMWJZQVLMYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S/c1-9(2)18-6-5-15-19(16,17)12-7-10(8-14)3-4-11(12)13/h3-4,7,9,15H,5-6,8,14H2,1-2H3.
What are the key properties of 5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide has a molecular weight of 351.27 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 106077537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).