4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide

C11H12BrFN2O2S — CID 71997631

IUPAC4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H12BrFN2O2S/c1-8(5-6-14)15(2)18(16,17)9-3-4-10(12)11(13)7-9/h3-4,7-8H,5H2,1-2H3
InChIKeyFHFHRSRSVKHCAS-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.51
Rot. Bonds4

About 4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide

4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide (PubChem CID 71997631) has the molecular formula C11H12BrFN2O2S and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide
PubChem CID71997631
Molecular FormulaC11H12BrFN2O2S
Molecular Weight335.20 g/mol
Exact Mass333.98
IUPAC Name4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H12BrFN2O2S/c1-8(5-6-14)15(2)18(16,17)9-3-4-10(12)11(13)7-9/h3-4,7-8H,5H2,1-2H3
InChIKeyFHFHRSRSVKHCAS-UHFFFAOYSA-N
XLogP2.51
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 55174736
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63224866
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
4-bromo-3-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 103697508
4-bromo-3-fluoro-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 103697221
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide
CID 103270437
2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 81450648
N-(1-cyanopropan-2-yl)-4-(ethylamino)-N-methylbenzenesulfonamide
CID 63228547
5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 63224473
N-(1-aminopropan-2-yl)-3-bromo-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119982997
N-[(2S)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide
CID 97350959

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide (CID 71997631) is 4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide is CC(CC#N)N(C)S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide?
The InChIKey is FHFHRSRSVKHCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O2S/c1-8(5-6-14)15(2)18(16,17)9-3-4-10(12)11(13)7-9/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide?
4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide has a molecular weight of 335.20 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 71997631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).