N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide

C9H9BrN2O2S — CID 82124431

IUPACN-[(4-bromophenyl)-cyanomethyl]methanesulfonamide
SMILESCS(=O)(=O)NC(C#N)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2O2S/c1-15(13,14)12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9,12H,1H3
InChIKeyQVKXETXMKMIQTP-UHFFFAOYSA-N
MW289.15 g/mol
LogP1.56
Rot. Bonds3

About N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide

N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide (PubChem CID 82124431) has the molecular formula C9H9BrN2O2S and a molecular weight of 289.15 g/mol. Its IUPAC name is N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)-cyanomethyl]methanesulfonamide
PubChem CID82124431
Molecular FormulaC9H9BrN2O2S
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC NameN-[(4-bromophenyl)-cyanomethyl]methanesulfonamide
SMILESCS(=O)(=O)NC(C#N)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2O2S/c1-15(13,14)12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9,12H,1H3
InChIKeyQVKXETXMKMIQTP-UHFFFAOYSA-N
XLogP1.56
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide
CID 82119706
N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
CID 53465731
2,5-dibromo-N-[cyano(phenyl)methyl]benzenesulfonamide
CID 60707648
N-[cyano-(2-methylphenyl)methyl]methanesulfonamide
CID 82114947
N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide
CID 106833750
2-(4-bromoanilino)-2-(4-fluorophenyl)acetonitrile
CID 54886157
N-[(2S)-1-(4-bromophenyl)propan-2-yl]methanesulfonamide
CID 94145530
[cyano-[[methyl(propan-2-yl)sulfamoyl]amino]methyl]benzene
CID 54947098
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
N-[(1S)-1-(4-bromophenyl)ethyl]ethanesulfonamide
CID 28560656

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide?
The IUPAC name of N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide (CID 82124431) is N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide is CS(=O)(=O)NC(C#N)c1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide?
The InChIKey is QVKXETXMKMIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2S/c1-15(13,14)12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9,12H,1H3.
What are the key properties of N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide?
N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide has a molecular weight of 289.15 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-cyanomethyl]methanesulfonamide is sourced from PubChem (CID 82124431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).