N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride

C12H17BrClFN2O3S — CID 119497735

IUPACN-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride
SMILESCC(N)CCNC(=O)c1cc(Br)cc(S(C)(=O)=O)c1F.Cl
InChIInChI=1S/C12H16BrFN2O3S.ClH/c1-7(15)3-4-16-12(17)9-5-8(13)6-10(11(9)14)20(2,18)19;/h5-7H,3-4,15H2,1-2H3,(H,16,17);1H
InChIKeyZAPUXMYLSCQGQU-UHFFFAOYSA-N
MW403.70 g/mol
LogP1.88
Rot. Bonds5

About N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride

N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride (PubChem CID 119497735) has the molecular formula C12H17BrClFN2O3S and a molecular weight of 403.70 g/mol. Its IUPAC name is N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride
PubChem CID119497735
Molecular FormulaC12H17BrClFN2O3S
Molecular Weight403.70 g/mol
Exact Mass401.98
IUPAC NameN-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride
SMILESCC(N)CCNC(=O)c1cc(Br)cc(S(C)(=O)=O)c1F.Cl
InChIInChI=1S/C12H16BrFN2O3S.ClH/c1-7(15)3-4-16-12(17)9-5-8(13)6-10(11(9)14)20(2,18)19;/h5-7H,3-4,15H2,1-2H3,(H,16,17);1H
InChIKeyZAPUXMYLSCQGQU-UHFFFAOYSA-N
XLogP1.88
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide
CID 119523628
N-(3-aminobutyl)-2-bromo-5-fluorobenzamide;hydrochloride
CID 119499518
N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide
CID 119583669
5-bromo-2-fluoro-N-(4-methoxybutyl)-3-sulfamoylbenzamide
CID 65388620
N-(1-amino-2-cyclopropylpropan-2-yl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride
CID 119574490
N-(3-aminobutyl)-2,4,6-trifluorobenzamide;hydrochloride
CID 119497329
N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107333127
N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride
CID 119499324
4-bromo-2-fluoro-N-(3-methylbutyl)-5-sulfamoylbenzamide
CID 65374809
5-bromo-2-fluoro-N-(3-methylpentan-2-yl)-3-sulfamoylbenzamide
CID 65386494
N-(3-aminobutyl)-2-chloro-4-fluorobenzamide
CID 63254096
5-bromo-2-methyl-N-propyl-3-sulfamoylbenzamide
CID 65375922

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride (CID 119497735) is N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride is CC(N)CCNC(=O)c1cc(Br)cc(S(C)(=O)=O)c1F.Cl.
What is the InChIKey of N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride?
The InChIKey is ZAPUXMYLSCQGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O3S.ClH/c1-7(15)3-4-16-12(17)9-5-8(13)6-10(11(9)14)20(2,18)19;/h5-7H,3-4,15H2,1-2H3,(H,16,17);1H.
What are the key properties of N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride?
N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride has a molecular weight of 403.70 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 119497735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).