2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide

C13H17BrFN3O2S — CID 106491549

IUPAC2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H17BrFN3O2S/c1-9(2)8-18(5-3-4-16)21(19,20)13-6-10(14)11(15)7-12(13)17/h6-7,9H,3,5,8,17H2,1-2H3
InChIKeyBDRPWYOODUAFHW-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.73
Rot. Bonds6

About 2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide

2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 106491549) has the molecular formula C13H17BrFN3O2S and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
PubChem CID106491549
Molecular FormulaC13H17BrFN3O2S
Molecular Weight378.27 g/mol
Exact Mass377.02
IUPAC Name2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H17BrFN3O2S/c1-9(2)8-18(5-3-4-16)21(19,20)13-6-10(14)11(15)7-12(13)17/h6-7,9H,3,5,8,17H2,1-2H3
InChIKeyBDRPWYOODUAFHW-UHFFFAOYSA-N
XLogP2.73
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.73
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

3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103050911
3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116791637
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146
2-amino-5-bromo-N-cyclopropyl-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491500
3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 63322527
2-amino-5-bromo-N,N-dibutyl-4-fluorobenzenesulfonamide
CID 106491360
4-amino-2-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61139569
3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61138618
2-amino-5-bromo-N-ethyl-4-fluoro-N-methylbenzenesulfonamide
CID 106491371
5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 116529778
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140706
2-amino-5-bromo-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 106491295

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide (CID 106491549) is 2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CCC#N)S(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of 2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is BDRPWYOODUAFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2S/c1-9(2)8-18(5-3-4-16)21(19,20)13-6-10(14)11(15)7-12(13)17/h6-7,9H,3,5,8,17H2,1-2H3.
What are the key properties of 2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide?
2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 378.27 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 106491549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).