3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide

C12H17BrN2O2S — CID 114380177

IUPAC3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide
SMILESC=CCC(C)NS(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C12H17BrN2O2S/c1-4-5-8(2)15-18(16,17)12-7-10(13)6-11(14)9(12)3/h4,6-8,15H,1,5,14H2,2-3H3
InChIKeyYAZMFQYOYQATNP-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.58
Rot. Bonds5

About 3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide

3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide (PubChem CID 114380177) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide
PubChem CID114380177
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide
SMILESC=CCC(C)NS(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C12H17BrN2O2S/c1-4-5-8(2)15-18(16,17)12-7-10(13)6-11(14)9(12)3/h4,6-8,15H,1,5,14H2,2-3H3
InChIKeyYAZMFQYOYQATNP-UHFFFAOYSA-N
XLogP2.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide
CID 114380223
3-amino-5-bromo-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 114379495
3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 114380322
3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 114380197
5-amino-4-chloro-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide
CID 113466280
2-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 114379316
5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
CID 115632061
2-amino-4-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64629578
3-amino-5-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzenesulfonamide
CID 114380174
3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide
CID 114379785
3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide
CID 106119259
4-amino-2-methoxy-N-pent-4-en-2-ylbenzenesulfonamide
CID 113466272

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide (CID 114380177) is 3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide is C=CCC(C)NS(=O)(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide?
The InChIKey is YAZMFQYOYQATNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-4-5-8(2)15-18(16,17)12-7-10(13)6-11(14)9(12)3/h4,6-8,15H,1,5,14H2,2-3H3.
What are the key properties of 3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide?
3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide has a molecular weight of 333.25 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide is sourced from PubChem (CID 114380177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).