5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide

C11H12ClFN2O2S — CID 114160396

IUPAC5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C11H12ClFN2O2S/c1-3-8(4-2)15-18(16,17)10-6-7(14)5-9(12)11(10)13/h1,5-6,8,15H,4,14H2,2H3
InChIKeyFGJYEGYFSQVFFI-UHFFFAOYSA-N
MW290.75 g/mol
LogP1.75
Rot. Bonds4

About 5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide

5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide (PubChem CID 114160396) has the molecular formula C11H12ClFN2O2S and a molecular weight of 290.75 g/mol. Its IUPAC name is 5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide
PubChem CID114160396
Molecular FormulaC11H12ClFN2O2S
Molecular Weight290.75 g/mol
Exact Mass290.03
IUPAC Name5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C11H12ClFN2O2S/c1-3-8(4-2)15-18(16,17)10-6-7(14)5-9(12)11(10)13/h1,5-6,8,15H,4,14H2,2H3
InChIKeyFGJYEGYFSQVFFI-UHFFFAOYSA-N
XLogP1.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.75
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-2-ethoxy-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106231931
3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223680
4-amino-N-pent-1-yn-3-ylthiophene-2-sulfonamide
CID 106223579
5-amino-3-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65104155
5-amino-3-chloro-2-fluoro-N-(2-methylcyclopropyl)benzenesulfonamide
CID 55071329
2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide
CID 114160694
5-amino-2,3-difluoro-N-hexan-3-ylbenzenesulfonamide
CID 65021029
5-amino-3-chloro-2-fluoro-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333254
2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106228919
5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 113476920
5-bromo-2-chloro-N-pent-1-yn-3-ylpyridine-3-sulfonamide
CID 106898775
3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898664

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide?
The IUPAC name of 5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide (CID 114160396) is 5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide is C#CC(CC)NS(=O)(=O)c1cc(N)cc(Cl)c1F.
What is the InChIKey of 5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide?
The InChIKey is FGJYEGYFSQVFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O2S/c1-3-8(4-2)15-18(16,17)10-6-7(14)5-9(12)11(10)13/h1,5-6,8,15H,4,14H2,2H3.
What are the key properties of 5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide?
5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide has a molecular weight of 290.75 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-fluoro-N-pent-1-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 114160396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).