N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride

C12H20BrClN2O3S — CID 120583356

IUPACN-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCCCCN.Cl
InChIInChI=1S/C12H19BrN2O3S.ClH/c1-9-7-11(18-2)12(8-10(9)13)19(16,17)15-6-4-3-5-14;/h7-8,15H,3-6,14H2,1-2H3;1H
InChIKeyRCWBAKFZSRHYKD-UHFFFAOYSA-N
MW387.73 g/mol
LogP2.21
Rot. Bonds7

About N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride

N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 120583356) has the molecular formula C12H20BrClN2O3S and a molecular weight of 387.73 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
PubChem CID120583356
Molecular FormulaC12H20BrClN2O3S
Molecular Weight387.73 g/mol
Exact Mass386.01
IUPAC NameN-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCCCCN.Cl
InChIInChI=1S/C12H19BrN2O3S.ClH/c1-9-7-11(18-2)12(8-10(9)13)19(16,17)15-6-4-3-5-14;/h7-8,15H,3-6,14H2,1-2H3;1H
InChIKeyRCWBAKFZSRHYKD-UHFFFAOYSA-N
XLogP2.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.73
LogP ≤ 52.21
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-amino-2-methylpropyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 119988082
5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715849
N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119972422
5-bromo-N-ethyl-2-methoxy-4-methylbenzenesulfonamide
CID 9267366
N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
CID 120706820
N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide
CID 120713373
N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 28754094
N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707315
N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide
CID 120713433
N-(3-aminopropyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide;hydrochloride
CID 119962253
4-bromo-5-fluoro-N-(3-fluoropropyl)-2-methoxybenzenesulfonamide
CID 75451292

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride (CID 120583356) is N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride is COc1cc(C)c(Br)cc1S(=O)(=O)NCCCCN.Cl.
What is the InChIKey of N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is RCWBAKFZSRHYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S.ClH/c1-9-7-11(18-2)12(8-10(9)13)19(16,17)15-6-4-3-5-14;/h7-8,15H,3-6,14H2,1-2H3;1H.
What are the key properties of N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride?
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 387.73 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120583356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).