N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide

C12H16BrFN2O3S — CID 119583669

IUPACN-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide
SMILESCC(CN)N(C)C(=O)c1cc(Br)cc(S(C)(=O)=O)c1F
InChIInChI=1S/C12H16BrFN2O3S/c1-7(6-15)16(2)12(17)9-4-8(13)5-10(11(9)14)20(3,18)19/h4-5,7H,6,15H2,1-3H3
InChIKeyGRXYKEIQUNRZFV-UHFFFAOYSA-N
MW367.24 g/mol
LogP1.41
Rot. Bonds4

About N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide

N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide (PubChem CID 119583669) has the molecular formula C12H16BrFN2O3S and a molecular weight of 367.24 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide
PubChem CID119583669
Molecular FormulaC12H16BrFN2O3S
Molecular Weight367.24 g/mol
Exact Mass366.00
IUPAC NameN-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide
SMILESCC(CN)N(C)C(=O)c1cc(Br)cc(S(C)(=O)=O)c1F
InChIInChI=1S/C12H16BrFN2O3S/c1-7(6-15)16(2)12(17)9-4-8(13)5-10(11(9)14)20(3,18)19/h4-5,7H,6,15H2,1-3H3
InChIKeyGRXYKEIQUNRZFV-UHFFFAOYSA-N
XLogP1.41
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride
CID 119497735
5-bromo-2-fluoro-N,N-dimethyl-3-sulfamoylbenzamide
CID 65373691
N-(1-amino-2-methylpropan-2-yl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide
CID 119523628
5-bromo-2-fluoro-N-methyl-N-(2-methylbutan-2-yl)-3-sulfamoylbenzamide
CID 65387143
N-(1-aminopropan-2-yl)-2-chloro-4,5-difluoro-N-methylbenzamide;hydrochloride
CID 119583838
N-(1-aminopropan-2-yl)-4-bromo-2-chloro-N-methylbenzamide
CID 119584919
5-bromo-N-(2,2-dimethylpropyl)-2-fluoro-N-methyl-3-sulfamoylbenzamide
CID 65387477
N-(1-aminopropan-2-yl)-2,4-difluoro-N,5-dimethylbenzamide;hydrochloride
CID 119581694
N-(1-aminopropan-2-yl)-2,4-dichloro-N-methyl-5-methylsulfanylbenzamide
CID 119582773
N-(1-aminopropan-2-yl)-5-bromo-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 119582014
N-(1-amino-2-cyclopropylpropan-2-yl)-5-bromo-2-fluoro-3-methylsulfonylbenzamide;hydrochloride
CID 119574490
N-(1-aminopropan-2-yl)-2-chloro-4-fluoro-N-methylbenzamide;hydrochloride
CID 119584840

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide?
The IUPAC name of N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide (CID 119583669) is N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide is CC(CN)N(C)C(=O)c1cc(Br)cc(S(C)(=O)=O)c1F.
What is the InChIKey of N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide?
The InChIKey is GRXYKEIQUNRZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O3S/c1-7(6-15)16(2)12(17)9-4-8(13)5-10(11(9)14)20(3,18)19/h4-5,7H,6,15H2,1-3H3.
What are the key properties of N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide?
N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide has a molecular weight of 367.24 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-5-bromo-2-fluoro-N-methyl-3-methylsulfonylbenzamide is sourced from PubChem (CID 119583669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).