N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide

C11H13BrN2O2S — CID 82757404

IUPACN-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1cc(C)ccc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-3-9(7-13)17(15,16)14-11-6-8(2)4-5-10(11)12/h4-6,9,14H,3H2,1-2H3
InChIKeyCPBQGSRHKVWQDZ-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.80
Rot. Bonds4

About N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide

N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide (PubChem CID 82757404) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide
PubChem CID82757404
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC NameN-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1cc(C)ccc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-3-9(7-13)17(15,16)14-11-6-8(2)4-5-10(11)12/h4-6,9,14H,3H2,1-2H3
InChIKeyCPBQGSRHKVWQDZ-UHFFFAOYSA-N
XLogP2.80
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide
CID 114001914
N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide
CID 104757207
1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide
CID 106954583
N-(3-bromoquinolin-8-yl)-1-cyanopropane-1-sulfonamide
CID 116784566
2-bromo-5-methyl-N-(propylsulfamoyl)aniline
CID 114808956
N-(2-bromo-5-methylphenyl)-3-cyanobenzenesulfonamide
CID 82705509
N-(2-bromo-5-methylphenyl)-4-cyano-2-methylbenzenesulfonamide
CID 103866062
N-(2-bromo-5-methylphenyl)-2,5-dimethylbenzenesulfonamide
CID 82757156
N-(2-bromo-5-methylphenyl)-2,4-dimethylbenzenesulfonamide
CID 82757244
N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide
CID 107857531
1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide
CID 107857414
N-(2-bromo-5-methylphenyl)-2-cyanopentanamide
CID 82757658

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide (CID 82757404) is N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide is CCC(C#N)S(=O)(=O)Nc1cc(C)ccc1Br.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide?
The InChIKey is CPBQGSRHKVWQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-3-9(7-13)17(15,16)14-11-6-8(2)4-5-10(11)12/h4-6,9,14H,3H2,1-2H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide?
N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide has a molecular weight of 317.21 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide is sourced from PubChem (CID 82757404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).