3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide

C10H15BrN2O3S — CID 113288285

IUPAC3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H15BrN2O3S/c1-16-6-2-5-13-17(14,15)8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyMWYIWBKJUQKVGQ-UHFFFAOYSA-N
MW323.21 g/mol
LogP1.35
Rot. Bonds6

About 3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide

3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 113288285) has the molecular formula C10H15BrN2O3S and a molecular weight of 323.21 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID113288285
Molecular FormulaC10H15BrN2O3S
Molecular Weight323.21 g/mol
Exact Mass322.00
IUPAC Name3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H15BrN2O3S/c1-16-6-2-5-13-17(14,15)8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyMWYIWBKJUQKVGQ-UHFFFAOYSA-N
XLogP1.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-ethyl-N-(3-methoxypropyl)benzenesulfonamide
CID 43258870
3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034348
4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 4619228
3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 115328557
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide
CID 115328871
3-amino-4-hydroxy-N-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 53405187
3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 115329434
2-amino-N-(4-methoxybutyl)quinoline-6-sulfonamide
CID 62157318
3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 115328739
4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333201
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide (CID 113288285) is 3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide is COCCCNS(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is MWYIWBKJUQKVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O3S/c1-16-6-2-5-13-17(14,15)8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of 3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide?
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 323.21 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 113288285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).