5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide

C11H13BrN2O2S — CID 114626339

IUPAC5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C11H13BrN2O2S/c1-4-8(3)14-17(15,16)11-6-10(13)9(12)5-7(11)2/h1,5-6,8,14H,13H2,2-3H3
InChIKeyJCYNTUGRCUNWEB-UHFFFAOYSA-N
MW317.21 g/mol
LogP1.64
Rot. Bonds3

About 5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide

5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide (PubChem CID 114626339) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
PubChem CID114626339
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C11H13BrN2O2S/c1-4-8(3)14-17(15,16)11-6-10(13)9(12)5-7(11)2/h1,5-6,8,14H,13H2,2-3H3
InChIKeyJCYNTUGRCUNWEB-UHFFFAOYSA-N
XLogP1.64
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114414706
5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 114626035
5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide
CID 102946161
3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 114414720
5-amino-4-bromo-2-methyl-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 114625113
2-amino-N-but-3-yn-2-yl-4-chlorobenzenesulfonamide
CID 114414759
5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 114626241
5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 114625611
5-amino-4-bromo-2-methyl-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 114625101
N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
CID 114416454
5-amino-4-bromo-N-cyclopentyl-2-methylbenzenesulfonamide
CID 114624790
5-amino-4-bromo-N-cyclooctyl-2-methylbenzenesulfonamide
CID 114624962

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide (CID 114626339) is 5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide is C#CC(C)NS(=O)(=O)c1cc(N)c(Br)cc1C.
What is the InChIKey of 5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide?
The InChIKey is JCYNTUGRCUNWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-4-8(3)14-17(15,16)11-6-10(13)9(12)5-7(11)2/h1,5-6,8,14H,13H2,2-3H3.
What are the key properties of 5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide?
5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide has a molecular weight of 317.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide is sourced from PubChem (CID 114626339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).