N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide

C10H14BrFN2O2S — CID 119972812

IUPACN-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide
SMILESCC(N)CCNS(=O)(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H14BrFN2O2S/c1-7(13)4-5-14-17(15,16)8-2-3-10(12)9(11)6-8/h2-3,6-7,14H,4-5,13H2,1H3
InChIKeyHJAVVPSUJMHPSK-UHFFFAOYSA-N
MW325.20 g/mol
LogP1.60
Rot. Bonds5

About N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide

N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide (PubChem CID 119972812) has the molecular formula C10H14BrFN2O2S and a molecular weight of 325.20 g/mol. Its IUPAC name is N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide
PubChem CID119972812
Molecular FormulaC10H14BrFN2O2S
Molecular Weight325.20 g/mol
Exact Mass323.99
IUPAC NameN-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide
SMILESCC(N)CCNS(=O)(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H14BrFN2O2S/c1-7(13)4-5-14-17(15,16)8-2-3-10(12)9(11)6-8/h2-3,6-7,14H,4-5,13H2,1H3
InChIKeyHJAVVPSUJMHPSK-UHFFFAOYSA-N
XLogP1.60
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119972350
N-(3-aminobutyl)-2-bromo-4-fluorobenzenesulfonamide
CID 63254005
N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide
CID 120708558
N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
CID 119972485
3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 28716883
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 120708578
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700
N-(3-aminobutyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119972505
N-(2-amino-2-cyclopropylethyl)-3-bromo-4-fluorobenzenesulfonamide
CID 120582565
N-[(2R)-2-aminopropyl]-3-bromo-4-methylbenzenesulfonamide
CID 124628497
N-[(3R)-3-aminobutyl]-4-(dimethylamino)benzenesulfonamide
CID 139492880

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide?
The IUPAC name of N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide (CID 119972812) is N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide is CC(N)CCNS(=O)(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide?
The InChIKey is HJAVVPSUJMHPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrFN2O2S/c1-7(13)4-5-14-17(15,16)8-2-3-10(12)9(11)6-8/h2-3,6-7,14H,4-5,13H2,1H3.
What are the key properties of N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide?
N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide has a molecular weight of 325.20 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide is sourced from PubChem (CID 119972812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).