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

C11H13FN2O2S — CID 114414737

IUPAC3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C11H13FN2O2S/c1-4-8(3)14-17(15,16)9-5-7(2)11(12)10(13)6-9/h1,5-6,8,14H,13H2,2-3H3
InChIKeyKOAUJGQHDXPPJG-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.02
Rot. Bonds3

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

3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 114414737) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide
PubChem CID114414737
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C11H13FN2O2S/c1-4-8(3)14-17(15,16)9-5-7(2)11(12)10(13)6-9/h1,5-6,8,14H,13H2,2-3H3
InChIKeyKOAUJGQHDXPPJG-UHFFFAOYSA-N
XLogP1.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.02
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

3-amino-4-fluoro-N-hex-1-yn-3-yl-5-methylbenzenesulfonamide
CID 106223806
3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 114414720
3-amino-4-fluoro-N-heptan-2-yl-5-methylbenzenesulfonamide
CID 115421268
3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 115421229
3-amino-4-fluoro-N-[1-(furan-2-yl)ethyl]-5-methylbenzenesulfonamide
CID 115421239
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 115421457
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421448
N-but-3-yn-2-yl-3,4-difluorobenzenesulfonamide
CID 114419126
5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114626339
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115421255

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide (CID 114414737) is 3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide is C#CC(C)NS(=O)(=O)c1cc(C)c(F)c(N)c1.
What is the InChIKey of 3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is KOAUJGQHDXPPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-4-8(3)14-17(15,16)9-5-7(2)11(12)10(13)6-9/h1,5-6,8,14H,13H2,2-3H3.
What are the key properties of 3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide?
3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide has a molecular weight of 256.30 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 114414737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).