N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride

C10H14BrCl2FN2O2S — CID 120708578

IUPACN-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride
SMILESCC(N)CCNS(=O)(=O)c1cc(Cl)c(Br)cc1F.Cl
InChIInChI=1S/C10H13BrClFN2O2S.ClH/c1-6(14)2-3-15-18(16,17)10-5-8(12)7(11)4-9(10)13;/h4-6,15H,2-3,14H2,1H3;1H
InChIKeyGAPIBFHEOBOLGI-UHFFFAOYSA-N
MW396.11 g/mol
LogP2.68
Rot. Bonds5

About N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride

N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride (PubChem CID 120708578) has the molecular formula C10H14BrCl2FN2O2S and a molecular weight of 396.11 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride
PubChem CID120708578
Molecular FormulaC10H14BrCl2FN2O2S
Molecular Weight396.11 g/mol
Exact Mass393.93
IUPAC NameN-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride
SMILESCC(N)CCNS(=O)(=O)c1cc(Cl)c(Br)cc1F.Cl
InChIInChI=1S/C10H13BrClFN2O2S.ClH/c1-6(14)2-3-15-18(16,17)10-5-8(12)7(11)4-9(10)13;/h4-6,15H,2-3,14H2,1H3;1H
InChIKeyGAPIBFHEOBOLGI-UHFFFAOYSA-N
XLogP2.68
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.11
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide
CID 119972697
N-(3-aminobutyl)-2-bromo-4-fluorobenzenesulfonamide
CID 63254005
N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide
CID 119972812
N-(3-aminobutyl)-3-chloro-2-fluorobenzenesulfonamide
CID 63251282
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
N-(3-aminobutyl)-5-chloro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
CID 120708555
N-(3-aminobutyl)-2-chloro-4-methylbenzenesulfonamide
CID 63253709
N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride
CID 120708603
1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene
CID 118359588
N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 119972671
4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720356

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride (CID 120708578) is N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride is CC(N)CCNS(=O)(=O)c1cc(Cl)c(Br)cc1F.Cl.
What is the InChIKey of N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride?
The InChIKey is GAPIBFHEOBOLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClFN2O2S.ClH/c1-6(14)2-3-15-18(16,17)10-5-8(12)7(11)4-9(10)13;/h4-6,15H,2-3,14H2,1H3;1H.
What are the key properties of N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride?
N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride has a molecular weight of 396.11 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120708578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).