N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide

C11H10BrN3O2S — CID 114001914

IUPACN-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C11H10BrN3O2S/c1-2-9(7-14)18(16,17)15-11-4-3-8(6-13)5-10(11)12/h3-5,9,15H,2H2,1H3
InChIKeyGDFDXWHYWFFMIS-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.36
Rot. Bonds4

About N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide

N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide (PubChem CID 114001914) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide
PubChem CID114001914
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC NameN-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C11H10BrN3O2S/c1-2-9(7-14)18(16,17)15-11-4-3-8(6-13)5-10(11)12/h3-5,9,15H,2H2,1H3
InChIKeyGDFDXWHYWFFMIS-UHFFFAOYSA-N
XLogP2.36
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-4-cyanophenyl)propane-2-sulfonamide
CID 64593313
1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide
CID 107857414
N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide
CID 82757404
2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid
CID 54947598
3-bromo-4-(1-cyanopropylamino)benzonitrile
CID 107789621
N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide
CID 63666621
N-(2-bromo-4-cyanophenyl)-1-phenylmethanesulfonamide
CID 103580549
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide
CID 104757207
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
N-(2-bromo-4-cyanophenyl)-1-cyclopropylmethanesulfonamide
CID 107796761
3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
CID 43722767

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide?
The IUPAC name of N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide (CID 114001914) is N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide is CCC(C#N)S(=O)(=O)Nc1ccc(C#N)cc1Br.
What is the InChIKey of N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide?
The InChIKey is GDFDXWHYWFFMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-2-9(7-14)18(16,17)15-11-4-3-8(6-13)5-10(11)12/h3-5,9,15H,2H2,1H3.
What are the key properties of N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide?
N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide has a molecular weight of 328.19 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide is sourced from PubChem (CID 114001914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).