5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide

C11H13FN2O2S — CID 79896670

IUPAC5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide
SMILESC#CCCNS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C11H13FN2O2S/c1-3-4-5-14-17(15,16)11-7-9(13)6-10(12)8(11)2/h1,6-7,14H,4-5,13H2,2H3
InChIKeySJUZAWYSJMBYOM-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.02
Rot. Bonds4

About 5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide

5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide (PubChem CID 79896670) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide
PubChem CID79896670
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide
SMILESC#CCCNS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C11H13FN2O2S/c1-3-4-5-14-17(15,16)11-7-9(13)6-10(12)8(11)2/h1,6-7,14H,4-5,13H2,2H3
InChIKeySJUZAWYSJMBYOM-UHFFFAOYSA-N
XLogP1.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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': '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

5-amino-N-but-3-ynyl-2,3-difluorobenzenesulfonamide
CID 65022706
5-amino-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 79896105
4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanamide
CID 79897336
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277
5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515228
2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]ethyl carbamate
CID 83202378
5-amino-N-[3-(diethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79898608
5-amino-3-fluoro-N,2-dimethylbenzenesulfonamide
CID 79897066
ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate
CID 79901838
5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106242638
5-amino-N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-2-methylbenzenesulfonamide
CID 105413622
3-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274893

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide (CID 79896670) is 5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide is C#CCCNS(=O)(=O)c1cc(N)cc(F)c1C.
What is the InChIKey of 5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide?
The InChIKey is SJUZAWYSJMBYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-3-4-5-14-17(15,16)11-7-9(13)6-10(12)8(11)2/h1,6-7,14H,4-5,13H2,2H3.
What are the key properties of 5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide?
5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide has a molecular weight of 256.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 79896670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).