4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide

C15H21FN2O2S — CID 103464034

IUPAC4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C15H21FN2O2S/c1-4-15(2,3)11-18-21(19,20)14-8-7-12(6-5-9-17)10-13(14)16/h7-8,10,18H,4,9,11,17H2,1-3H3
InChIKeyICBWJDXLSKYFEQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.85
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide (PubChem CID 103464034) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
PubChem CID103464034
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C15H21FN2O2S/c1-4-15(2,3)11-18-21(19,20)14-8-7-12(6-5-9-17)10-13(14)16/h7-8,10,18H,4,9,11,17H2,1-3H3
InChIKeyICBWJDXLSKYFEQ-UHFFFAOYSA-N
XLogP1.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116529303
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 116529228
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]acetamide
CID 116529248
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea
CID 116529603
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 116529485
N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103461134
5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide
CID 60844439
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 116529690
2-amino-N-(2,2-dimethylbutyl)-4-fluorobenzenesulfonamide
CID 103460021
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
CID 116529413
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61167092

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide (CID 103464034) is 4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide is CCC(C)(C)CNS(=O)(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide?
The InChIKey is ICBWJDXLSKYFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-4-15(2,3)11-18-21(19,20)14-8-7-12(6-5-9-17)10-13(14)16/h7-8,10,18H,4,9,11,17H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide has a molecular weight of 312.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 103464034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).