3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide

C13H17FN2O2S — CID 106208467

IUPAC3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H17FN2O2S/c1-3-4-5-6-7-16-19(17,18)11-8-12(14)10(2)13(15)9-11/h1,8-9,16H,4-7,15H2,2H3
InChIKeyXHBJNKBKFHGCDR-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.80
Rot. Bonds6

About 3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide

3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide (PubChem CID 106208467) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide
PubChem CID106208467
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H17FN2O2S/c1-3-4-5-6-7-16-19(17,18)11-8-12(14)10(2)13(15)9-11/h1,8-9,16H,4-7,15H2,2H3
InChIKeyXHBJNKBKFHGCDR-UHFFFAOYSA-N
XLogP1.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159871
3-amino-5-fluoro-N-hexyl-4-methylbenzenesulfonamide
CID 116791617
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454
3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
CID 113255956
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208427
3-amino-N-[2-(dimethylsulfamoyl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106333627
3-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 116791774
N-[2-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 116791512
3-amino-N-(2-butoxyethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791681

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide (CID 106208467) is 3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide is C#CCCCCNS(=O)(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of 3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide?
The InChIKey is XHBJNKBKFHGCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-3-4-5-6-7-16-19(17,18)11-8-12(14)10(2)13(15)9-11/h1,8-9,16H,4-7,15H2,2H3.
What are the key properties of 3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide?
3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide has a molecular weight of 284.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 106208467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).