3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide

C14H12BrN3O2S — CID 115329217

IUPAC3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide
SMILESCc1ccc(C#N)cc1NS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C14H12BrN3O2S/c1-9-2-3-10(8-16)6-14(9)18-21(19,20)11-4-5-12(15)13(17)7-11/h2-7,18H,17H2,1H3
InChIKeyJYFSIZFAALBONJ-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.01
Rot. Bonds3

About 3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide

3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide (PubChem CID 115329217) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide
PubChem CID115329217
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC Name3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide
SMILESCc1ccc(C#N)cc1NS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C14H12BrN3O2S/c1-9-2-3-10(8-16)6-14(9)18-21(19,20)11-4-5-12(15)13(17)7-11/h2-7,18H,17H2,1H3
InChIKeyJYFSIZFAALBONJ-UHFFFAOYSA-N
XLogP3.01
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-bromo-N-(5-bromo-2-methylphenyl)benzenesulfonamide
CID 115328843
4-amino-N-(2-bromo-4-cyanophenyl)-3-methylbenzenesulfonamide
CID 107796855
3-amino-4-bromo-N-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 115328687
N-(5-amino-2,4-dimethylphenyl)-4-cyanobenzenesulfonamide
CID 104757197
3-amino-4-bromo-N-(4-bromo-2-cyanophenyl)benzenesulfonamide
CID 82693272
4-amino-N-(2-chloro-4-cyanophenyl)-3-methylbenzenesulfonamide
CID 107806926
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 115328671
N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
CID 82842924
3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide
CID 115328819
N-(5-bromo-2-methylphenyl)-4-cyano-3-methylbenzenesulfonamide
CID 106831795
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbenzenesulfonamide
CID 82692234
N-(5-cyano-2-methylphenyl)pyridine-3-sulfonamide
CID 62105428

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide (CID 115329217) is 3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide is Cc1ccc(C#N)cc1NS(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide?
The InChIKey is JYFSIZFAALBONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c1-9-2-3-10(8-16)6-14(9)18-21(19,20)11-4-5-12(15)13(17)7-11/h2-7,18H,17H2,1H3.
What are the key properties of 3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide?
3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide has a molecular weight of 366.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(5-cyano-2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 115329217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).