N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide

C11H17BrN2O3S — CID 120713433

IUPACN-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCCN)c(Br)c1
InChIInChI=1S/C11H17BrN2O3S/c1-17-9-4-5-11(10(12)8-9)18(15,16)14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyZTFIFXRYSGKTOD-UHFFFAOYSA-N
MW337.24 g/mol
LogP1.47
Rot. Bonds7

About N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide

N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide (PubChem CID 120713433) has the molecular formula C11H17BrN2O3S and a molecular weight of 337.24 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide
PubChem CID120713433
Molecular FormulaC11H17BrN2O3S
Molecular Weight337.24 g/mol
Exact Mass336.01
IUPAC NameN-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCCN)c(Br)c1
InChIInChI=1S/C11H17BrN2O3S/c1-17-9-4-5-11(10(12)8-9)18(15,16)14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyZTFIFXRYSGKTOD-UHFFFAOYSA-N
XLogP1.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 51.47
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

N-(2-aminoethyl)-2-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 120706199
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide
CID 120713373
N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
CID 120706820
N-(6-hydroxyhexyl)-2,4-dimethoxybenzenesulfonamide
CID 103918378
2-amino-N-(3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 43345862
N-(3-aminopropyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide;hydrochloride
CID 119962253
2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide
CID 26985676
N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide
CID 120583580
N-butyl-2-chloro-4-methoxybenzenesulfonamide
CID 110758761
(2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 146127658
N-(1-aminohexan-2-yl)-2-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 120712542

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide?
The IUPAC name of N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide (CID 120713433) is N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCCN)c(Br)c1.
What is the InChIKey of N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide?
The InChIKey is ZTFIFXRYSGKTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3S/c1-17-9-4-5-11(10(12)8-9)18(15,16)14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,13H2,1H3.
What are the key properties of N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide?
N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide has a molecular weight of 337.24 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide is sourced from PubChem (CID 120713433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).