N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide

C10H14BrFN2O3S — CID 120706820

IUPACN-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)NCCCN
InChIInChI=1S/C10H14BrFN2O3S/c1-17-9-5-7(11)8(12)6-10(9)18(15,16)14-4-2-3-13/h5-6,14H,2-4,13H2,1H3
InChIKeyQNBMLUZQNWHQEO-UHFFFAOYSA-N
MW341.20 g/mol
LogP1.22
Rot. Bonds6

About N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide

N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide (PubChem CID 120706820) has the molecular formula C10H14BrFN2O3S and a molecular weight of 341.20 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
PubChem CID120706820
Molecular FormulaC10H14BrFN2O3S
Molecular Weight341.20 g/mol
Exact Mass339.99
IUPAC NameN-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)NCCCN
InChIInChI=1S/C10H14BrFN2O3S/c1-17-9-5-7(11)8(12)6-10(9)18(15,16)14-4-2-3-13/h5-6,14H,2-4,13H2,1H3
InChIKeyQNBMLUZQNWHQEO-UHFFFAOYSA-N
XLogP1.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 51.22
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-bromo-5-fluoro-N-(3-fluoropropyl)-2-methoxybenzenesulfonamide
CID 75451292
N-(3-aminopropyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide;hydrochloride
CID 119962253
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide
CID 120713373
4-bromo-5-fluoro-2-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120825030
N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide
CID 120713433
4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707315
N-(3-aminopropyl)-2-methoxybenzenesulfonamide
CID 43605820
4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 120709577
N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 28754094
N-(3-aminopropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120706784
4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721894

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide (CID 120706820) is N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide is COc1cc(Br)c(F)cc1S(=O)(=O)NCCCN.
What is the InChIKey of N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide?
The InChIKey is QNBMLUZQNWHQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrFN2O3S/c1-17-9-5-7(11)8(12)6-10(9)18(15,16)14-4-2-3-13/h5-6,14H,2-4,13H2,1H3.
What are the key properties of N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide?
N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide has a molecular weight of 341.20 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 120706820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).