5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide

C12H15BrFN3O2S — CID 116529778

IUPAC5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C12H15BrFN3O2S/c1-8(2)17(5-3-4-15)20(18,19)12-7-11(16)9(13)6-10(12)14/h6-8H,3,5,16H2,1-2H3
InChIKeyJYCFRISJFWEJBX-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.48
Rot. Bonds5

About 5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide

5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 116529778) has the molecular formula C12H15BrFN3O2S and a molecular weight of 364.24 g/mol. Its IUPAC name is 5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID116529778
Molecular FormulaC12H15BrFN3O2S
Molecular Weight364.24 g/mol
Exact Mass363.01
IUPAC Name5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C12H15BrFN3O2S/c1-8(2)17(5-3-4-15)20(18,19)12-7-11(16)9(13)6-10(12)14/h6-8H,3,5,16H2,1-2H3
InChIKeyJYCFRISJFWEJBX-UHFFFAOYSA-N
XLogP2.48
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2-cyanoethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 65020986
4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60985893
4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577704
3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43577476
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683
2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491549
5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43577677
5-amino-4-bromo-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 114625278
N-(2-cyanoethyl)-5-methyl-N-propan-2-yl-1H-pyrazole-4-sulfonamide
CID 54944620
5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102990980
5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 116529864
2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 116529654

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide (CID 116529778) is 5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCC#N)S(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is JYCFRISJFWEJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O2S/c1-8(2)17(5-3-4-15)20(18,19)12-7-11(16)9(13)6-10(12)14/h6-8H,3,5,16H2,1-2H3.
What are the key properties of 5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide?
5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 364.24 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 116529778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).